CID 139598009

3-[(2-carboxyethyl)[(perfluoropentyl)sulfonyl]amino]-n,n,n-trimethyl-1-propanaminium

Structural Information

Molecular Formula
C14H20F11N2O4S
SMILES
C[N+](C)(C)CCCN(CCC(=O)O)S(=O)(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C14H19F11N2O4S/c1-27(2,3)8-4-6-26(7-5-9(28)29)32(30,31)14(24,25)12(19,20)10(15,16)11(17,18)13(21,22)23/h4-8H2,1-3H3/p+1
InChIKey
YIXDWVZQHRVKRT-UHFFFAOYSA-O
Compound name
3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

521.0968 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.10408 199.8
[M+Na]+ 544.08602 206.1
[M-H]- 520.08952 210.1
[M+NH4]+ 539.13062 211.2
[M+K]+ 560.05996 209.9
[M+H-H2O]+ 504.09406 185.9
[M+HCOO]- 566.09500 217.1
[M+CH3COO]- 580.11065 237.9
[M+Na-2H]- 542.07147 194.5
[M]+ 521.09625 198.3
[M]- 521.09735 198.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.