PubChemLite - 68957-63-1 (C11H8F15NO4S)

Structural Information

Molecular Formula

SMILES

CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C11H8F15NO4S/c1-2-27(3-4(28)29)32(30,31)11(25,26)9(20,21)7(16,17)5(12,13)6(14,15)8(18,19)10(22,23)24/h2-3H2,1H3,(H,28,29)

InChIKey

IOQHTIQMCISFKB-UHFFFAOYSA-N

Compound name

2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)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]+	536.00075	177.5
[M+Na]+	557.98269	183.1
[M-H]-	533.98619	187.7
[M+NH4]+	553.02729	189.7
[M+K]+	573.95663	190.7
[M+H-H2O]+	517.99073	167.1
[M+HCOO]-	579.99167	193.3
[M+CH3COO]-	594.00732	240.8
[M+Na-2H]-	555.96814	175.5
[M]+	534.99292	177.5
[M]-	534.99402	177.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.00075

177.5

[M+Na]+

557.98269

183.1

[M-H]-

533.98619

187.7

[M+NH4]+

553.02729

189.7

[M+K]+

573.95663

190.7

[M+H-H2O]+

517.99073

167.1

[M+HCOO]-

579.99167

193.3

[M+CH3COO]-

594.00732

240.8

[M+Na-2H]-

555.96814

175.5

[M]+

534.99292

177.5

[M]-

534.99402

177.5

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

68957-63-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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