2991-50-6 (C12H8F17NO4S)

Structural Information

Molecular Formula

SMILES

CCN(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/C12H8F17NO4S/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-3H2,1H3,(H,31,32)

InChIKey

CKRXVVGETMYFIO-UHFFFAOYSA-N

Compound name

2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)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]+	585.99751	184.7
[M+Na]+	607.97945	189.7
[M-H]-	583.98295	196.2
[M+NH4]+	603.02405	197.7
[M+K]+	623.95339	199.2
[M+H-H2O]+	567.98749	173.2
[M+HCOO]-	629.98843	200.1
[M+CH3COO]-	644.00408	248.2
[M+Na-2H]-	605.96490	183.0
[M]+	584.98968	184.7
[M]-	584.99078	184.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.99751

184.7

[M+Na]+

607.97945

189.7

[M-H]-

583.98295

196.2

[M+NH4]+

603.02405

197.7

[M+K]+

623.95339

199.2

[M+H-H2O]+

567.98749

173.2

[M+HCOO]-

629.98843

200.1

[M+CH3COO]-

644.00408

248.2

[M+Na-2H]-

605.96490

183.0

[M]+

584.98968

184.7

[M]-

584.99078

184.7

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

2991-50-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe