Octadecane, 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18-heptatriacontafluoro-18-iodo- (C18F37I)

Structural Information

Molecular Formula

SMILES

C(C(C(C(C(C(C(C(C(C(F)(F)I)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C18F37I/c19-1(20,3(23,24)5(27,28)7(31,32)9(35,36)11(39,40)13(43,44)15(47,48)17(51,52)53)2(21,22)4(25,26)6(29,30)8(33,34)10(37,38)12(41,42)14(45,46)16(49,50)18(54,55)56

InChIKey

PDUYKNDSQRUXSC-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18-heptatriacontafluoro-18-iodooctadecane

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1046.852576	254.2
[M+Na]+	1068.834518	255.7
[M-H]-	1044.838024	265.6
[M+NH4]+	1063.879123	264.8
[M+K]+	1084.808458	270.3
[M+H-H2O]+	1028.842560	242.5
[M+HCOO]-	1090.843501	266.5
[M+CH3COO]-	1104.859151	274.7
[M+Na-2H]-	1066.819966	256.7
[M]+	1045.84475142	248.6
[M]-	1045.84584858	248.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1046.852576

254.2

[M+Na]+

1068.834518

255.7

[M-H]-

1044.838024

265.6

[M+NH4]+

1063.879123

264.8

[M+K]+

1084.808458

270.3

[M+H-H2O]+

1028.842560

242.5

[M+HCOO]-

1090.843501

266.5

[M+CH3COO]-

1104.859151

274.7

[M+Na-2H]-

1066.819966

256.7

[M]+

1045.84475142

248.6

[M]-

1045.84584858

248.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Octadecane, 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18-heptatriacontafluoro-18-iodo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe