PubChemLite - Phosphonic acid, (3-(ethyl((pentadecafluoroheptyl)sulfonyl)amino)propyl)- (C12H13F15NO5PS)

Structural Information

Molecular Formula

SMILES

CCN(CCCP(=O)(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/C12H13F15NO5PS/c1-2-28(4-3-5-34(29,30)31)35(32,33)12(26,27)10(21,22)8(17,18)6(13,14)7(15,16)9(19,20)11(23,24)25/h2-5H2,1H3,(H2,29,30,31)

InChIKey

FFASNDJXNSXXPR-UHFFFAOYSA-N

Compound name

3-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)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]+	600.00858	191.0
[M+Na]+	621.99052	193.6
[M-H]-	597.99402	201.1
[M+NH4]+	617.03512	201.8
[M+K]+	637.96446	201.5
[M+H-H2O]+	581.99856	171.9
[M+HCOO]-	643.99950	207.6
[M+CH3COO]-	658.01515	248.4
[M+Na-2H]-	619.97597	184.8
[M]+	599.00075	189.8
[M]-	599.00185	189.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.00858

191.0

[M+Na]+

621.99052

193.6

[M-H]-

597.99402

201.1

[M+NH4]+

617.03512

201.8

[M+K]+

637.96446

201.5

[M+H-H2O]+

581.99856

171.9

[M+HCOO]-

643.99950

207.6

[M+CH3COO]-

658.01515

248.4

[M+Na-2H]-

619.97597

184.8

[M]+

599.00075

189.8

[M]-

599.00185

189.8

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((pentadecafluoroheptyl)sulfonyl)amino)propyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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