CID 139595456

Carboxyethyl dimethyl ammoniopropyl perfluorobutane sulfonamide

Structural Information

Molecular Formula
C12H18F9N2O4S
SMILES
C[N+](C)(CCCNS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CCC(=O)O
InChI
InChI=1S/C12H17F9N2O4S/c1-23(2,7-4-8(24)25)6-3-5-22-28(26,27)12(20,21)10(15,16)9(13,14)11(17,18)19/h22H,3-7H2,1-2H3/p+1
InChIKey
OJTPRDWFYBFBBB-UHFFFAOYSA-O
Compound name
2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

457.08435 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.09163 186.9
[M+Na]+ 480.07357 192.8
[M-H]- 456.07707 194.1
[M+NH4]+ 475.11817 193.7
[M+K]+ 496.04751 193.3
[M+H-H2O]+ 440.08161 173.0
[M+HCOO]- 502.08255 205.7
[M+CH3COO]- 516.09820 223.9
[M+Na-2H]- 478.05902 180.9
[M]+ 457.08380 184.6
[M]- 457.08490 184.6
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.