PubChemLite - {ethyl[(perfluorononyl)sulfonyl]amino}acetic acid (C13H8F19NO4S)

Structural Information

Molecular Formula

SMILES

CCN(CC(=O)O)S(=O)(=O)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

InChI

InChI=1S/C13H8F19NO4S/c1-2-33(3-4(34)35)38(36,37)13(31,32)11(26,27)9(22,23)7(18,19)5(14,15)6(16,17)8(20,21)10(24,25)12(28,29)30/h2-3H2,1H3,(H,34,35)

InChIKey

PEORYHIJPVLYKF-UHFFFAOYSA-N

Compound name

2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonyl)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]+	635.99434	192.2
[M+Na]+	657.97628	196.6
[M-H]-	633.97978	204.8
[M+NH4]+	653.02088	205.9
[M+K]+	673.95022	207.8
[M+H-H2O]+	617.98432	179.8
[M+HCOO]-	679.98526	207.2
[M+CH3COO]-	694.00091	254.8
[M+Na-2H]-	655.96173	190.8
[M]+	634.98651	192.3
[M]-	634.98761	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.99434

192.2

[M+Na]+

657.97628

196.6

[M-H]-

633.97978

204.8

[M+NH4]+

653.02088

205.9

[M+K]+

673.95022

207.8

[M+H-H2O]+

617.98432

179.8

[M+HCOO]-

679.98526

207.2

[M+CH3COO]-

694.00091

254.8

[M+Na-2H]-

655.96173

190.8

[M]+

634.98651

192.3

[M]-

634.98761

192.3

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

{ethyl[(perfluorononyl)sulfonyl]amino}acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe