CID 139597108

Perfluorobutane sulfonamido betaine disulfonate

Structural Information

Molecular Formula
C15H26F9N2O8S3
SMILES
C[N+](C)(CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CCCS(=O)(=O)O
InChI
InChI=1S/C15H25F9N2O8S3/c1-26(2,9-5-11-36(30,31)32)8-3-6-25(7-4-10-35(27,28)29)37(33,34)15(23,24)13(18,19)12(16,17)14(20,21)22/h3-11H2,1-2H3,(H-,27,28,29,30,31,32)/p+1
InChIKey
SLCJWMLFYWRTEQ-UHFFFAOYSA-O
Compound name
dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

629.07074 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.07802 205.3
[M+Na]+ 652.05996 205.3
[M-H]- 628.06346 213.0
[M+NH4]+ 647.10456 215.4
[M+K]+ 668.03390 211.1
[M+H-H2O]+ 612.06800 189.3
[M+HCOO]- 674.06894 222.0
[M+CH3COO]- 688.08459 243.8
[M+Na-2H]- 650.04541 197.7
[M]+ 629.07019 209.4
[M]- 629.07129 209.4
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.