PubChemLite - 1-octadecanol, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluoro- (C18H5F33O)

Structural Information

Molecular Formula

SMILES

C(CO)C(C(C(C(C(C(C(C(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)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C18H5F33O/c19-3(20,1-2-52)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)17(47,48)18(49,50)51/h52H,1-2H2

InChIKey

UYSGWTCETIRUHO-UHFFFAOYSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadecan-1-ol

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]+	864.98858	219.5
[M+Na]+	886.97052	220.7
[M-H]-	862.97402	231.2
[M+NH4]+	882.01512	230.3
[M+K]+	902.94446	236.7
[M+H-H2O]+	846.97856	205.8
[M+HCOO]-	908.97950	233.7
[M+CH3COO]-	922.99515	272.4
[M+Na-2H]-	884.95597	222.2
[M]+	863.98075	215.8
[M]-	863.98185	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

864.98858

219.5

[M+Na]+

886.97052

220.7

[M-H]-

862.97402

231.2

[M+NH4]+

882.01512

230.3

[M+K]+

902.94446

236.7

[M+H-H2O]+

846.97856

205.8

[M+HCOO]-

908.97950

233.7

[M+CH3COO]-

922.99515

272.4

[M+Na-2H]-

884.95597

222.2

[M]+

863.98075

215.8

[M]-

863.98185

215.8

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

1-octadecanol, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluoro-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe