PubChemLite - Dtxsid80860503 (C15H20F13N2O4S)

Structural Information

Molecular Formula

SMILES

C[N+](C)(CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)O

InChI

InChI=1S/C15H19F13N2O4S/c1-30(2,8-9(31)32)6-3-5-29-35(33,34)7-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h29H,3-8H2,1-2H3/p+1

InChIKey

OKOCIUJVPQKDLL-UHFFFAOYSA-O

Compound name

carboxymethyl-dimethyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]azanium

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]+	572.10088	202.6
[M+Na]+	594.08282	206.9
[M-H]-	570.08632	212.6
[M+NH4]+	589.12742	211.7
[M+K]+	610.05676	212.5
[M+H-H2O]+	554.09086	185.9
[M+HCOO]-	616.09180	220.2
[M+CH3COO]-	630.10745	243.0
[M+Na-2H]-	592.06827	196.4
[M]+	571.09305	199.8
[M]-	571.09415	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.10088

202.6

[M+Na]+

594.08282

206.9

[M-H]-

570.08632

212.6

[M+NH4]+

589.12742

211.7

[M+K]+

610.05676

212.5

[M+H-H2O]+

554.09086

185.9

[M+HCOO]-

616.09180

220.2

[M+CH3COO]-

630.10745

243.0

[M+Na-2H]-

592.06827

196.4

[M]+

571.09305

199.8

[M]-

571.09415

199.8

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

Dtxsid80860503

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe