PubChemLite - 66551-19-7 (C13H10F17NO4S)

Structural Information

Molecular Formula

SMILES

CCCN(CC(=O)O)S(=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/C13H10F17NO4S/c1-2-3-31(4-5(32)33)36(34,35)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/h2-4H2,1H3,(H,32,33)

InChIKey

BTZLOWXUIJOJSD-UHFFFAOYSA-N

Compound name

2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)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]+	600.01318	188.3
[M+Na]+	621.99512	193.2
[M-H]-	597.99862	199.5
[M+NH4]+	617.03972	201.3
[M+K]+	637.96906	203.0
[M+H-H2O]+	582.00316	176.7
[M+HCOO]-	644.00410	203.4
[M+CH3COO]-	658.01975	250.5
[M+Na-2H]-	619.98057	186.2
[M]+	599.00535	188.3
[M]-	599.00645	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.01318

188.3

[M+Na]+

621.99512

193.2

[M-H]-

597.99862

199.5

[M+NH4]+

617.03972

201.3

[M+K]+

637.96906

203.0

[M+H-H2O]+

582.00316

176.7

[M+HCOO]-

644.00410

203.4

[M+CH3COO]-

658.01975

250.5

[M+Na-2H]-

619.98057

186.2

[M]+

599.00535

188.3

[M]-

599.00645

188.3

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

66551-19-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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