PubChemLite - 1-octanesulfonamide, n-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro- (C13H13F17N2O2S)

Structural Information

Molecular Formula

SMILES

CN(C)CCCNS(=O)(=O)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

InChI

InChI=1S/C13H13F17N2O2S/c1-32(2)5-3-4-31-35(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h31H,3-5H2,1-2H3

InChIKey

MSJXTBMNRCTIDR-UHFFFAOYSA-N

Compound name

N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide

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]+	585.04988	187.4
[M+Na]+	607.03182	193.8
[M-H]-	583.03532	197.7
[M+NH4]+	602.07642	198.8
[M+K]+	623.00576	202.8
[M+H-H2O]+	567.03986	175.3
[M+HCOO]-	629.04080	203.9
[M+CH3COO]-	643.05645	253.9
[M+Na-2H]-	605.01727	185.5
[M]+	584.04205	186.0
[M]-	584.04315	186.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.04988

187.4

[M+Na]+

607.03182

193.8

[M-H]-

583.03532

197.7

[M+NH4]+

602.07642

198.8

[M+K]+

623.00576

202.8

[M+H-H2O]+

567.03986

175.3

[M+HCOO]-

629.04080

203.9

[M+CH3COO]-

643.05645

253.9

[M+Na-2H]-

605.01727

185.5

[M]+

584.04205

186.0

[M]-

584.04315

186.0

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

1-octanesulfonamide, n-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe