CID 139596212

2-methyl-2-{3-[(perfluorobutyl)sulfanyl]propanamido}propane-1-sulfonic acid

Structural Information

Molecular Formula
C11H18F5NO4S2
SMILES
CC(C)(CS(=O)(=O)O)NC(=O)CCSCCC(C(F)(F)F)(F)F
InChI
InChI=1S/C11H18F5NO4S2/c1-9(2,7-23(19,20)21)17-8(18)3-5-22-6-4-10(12,13)11(14,15)16/h3-7H2,1-2H3,(H,17,18)(H,19,20,21)
InChIKey
NFSFEPNLUWBEDN-UHFFFAOYSA-N
Compound name
2-methyl-2-[3-(3,3,4,4,4-pentafluorobutylsulfanyl)propanoylamino]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

387.05975 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.06703 177.0
[M+Na]+ 410.04897 180.9
[M-H]- 386.05247 167.8
[M+NH4]+ 405.09357 187.2
[M+K]+ 426.02291 176.1
[M+H-H2O]+ 370.05701 167.0
[M+HCOO]- 432.05795 176.8
[M+CH3COO]- 446.07360 212.8
[M+Na-2H]- 408.03442 177.8
[M]+ 387.05920 174.0
[M]- 387.06030 174.0
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.