PubChemLite - Hexadecane, 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-tritriacontafluoro-16-iodo- (C16F33I)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16F33I/c17-1(18,3(21,22)5(25,26)7(29,30)9(33,34)11(37,38)13(41,42)15(45,46)47)2(19,20)4(23,24)6(27,28)8(31,32)10(35,36)12(39,40)14(43,44)16(48,49)50

InChIKey

LEILRZKFWLKYCT-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-tritriacontafluoro-16-iodohexadecane

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]+	946.85908	241.1
[M+Na]+	968.84102	243.3
[M-H]-	944.84452	252.2
[M+NH4]+	963.88562	252.2
[M+K]+	984.81496	258.0
[M+H-H2O]+	928.84906	228.6
[M+HCOO]-	990.85000	255.1
[M+CH3COO]-	1004.8657	272.2
[M+Na-2H]-	966.82647	242.9
[M]+	945.85125	236.8
[M]-	945.85235	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

946.85908

241.1

[M+Na]+

968.84102

243.3

[M-H]-

944.84452

252.2

[M+NH4]+

963.88562

252.2

[M+K]+

984.81496

258.0

[M+H-H2O]+

928.84906

228.6

[M+HCOO]-

990.85000

255.1

[M+CH3COO]-

1004.8657

272.2

[M+Na-2H]-

966.82647

242.9

[M]+

945.85125

236.8

[M]-

945.85235

236.8

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

Hexadecane, 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-tritriacontafluoro-16-iodo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe