PubChemLite - Phosphonic acid, [3-[ethyl[(heptadecafluorooctyl)sulfonyl]amino]propyl]- (C13H13F17NO5PS)

Structural Information

Molecular Formula

SMILES

CCN(CCCP(=O)(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/C13H13F17NO5PS/c1-2-31(4-3-5-37(32,33)34)38(35,36)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/h2-5H2,1H3,(H2,32,33,34)

InChIKey

INHFWJVSNWHLSP-UHFFFAOYSA-N

Compound name

3-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]propylphosphonic 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]+	650.00533	199.0
[M+Na]+	671.98727	201.0
[M-H]-	647.99077	210.3
[M+NH4]+	667.03187	210.6
[M+K]+	687.96121	210.9
[M+H-H2O]+	631.99531	179.2
[M+HCOO]-	693.99625	215.1
[M+CH3COO]-	708.01190	255.3
[M+Na-2H]-	669.97272	193.1
[M]+	648.99750	198.1
[M]-	648.99860	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

650.00533

199.0

[M+Na]+

671.98727

201.0

[M-H]-

647.99077

210.3

[M+NH4]+

667.03187

210.6

[M+K]+

687.96121

210.9

[M+H-H2O]+

631.99531

179.2

[M+HCOO]-

693.99625

215.1

[M+CH3COO]-

708.01190

255.3

[M+Na-2H]-

669.97272

193.1

[M]+

648.99750

198.1

[M]-

648.99860

198.1

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

Phosphonic acid, [3-[ethyl[(heptadecafluorooctyl)sulfonyl]amino]propyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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