Dtxsid601033707 (C13H6F21NO4S)

Structural Information

Molecular Formula

SMILES

CN(CC(=O)O)S(=O)(=O)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

InChI

InChI=1S/C13H6F21NO4S/c1-35(2-3(36)37)40(38,39)13(33,34)11(28,29)9(24,25)7(20,21)5(16,17)4(14,15)6(18,19)8(22,23)10(26,27)12(30,31)32/h2H2,1H3,(H,36,37)

InChIKey

YMUUIGFOSCRZFV-UHFFFAOYSA-N

Compound name

2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl(methyl)amino]acetic acid

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]+	671.975476	196.5
[M+Na]+	693.957418	200.4
[M-H]-	669.960924	210.2
[M+NH4]+	689.002023	210.7
[M+K]+	709.931358	212.8
[M+H-H2O]+	653.965460	183.4
[M+HCOO]-	715.966401	211.2
[M+CH3COO]-	729.982051	258.6
[M+Na-2H]-	691.942866	195.8
[M]+	670.96765142	196.6
[M]-	670.96874858	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

671.975476

196.5

[M+Na]+

693.957418

200.4

[M-H]-

669.960924

210.2

[M+NH4]+

689.002023

210.7

[M+K]+

709.931358

212.8

[M+H-H2O]+

653.965460

183.4

[M+HCOO]-

715.966401

211.2

[M+CH3COO]-

729.982051

258.6

[M+Na-2H]-

691.942866

195.8

[M]+

670.96765142

196.6

[M]-

670.96874858

196.6

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

Dtxsid601033707

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe