CID 139597752

2-[[3-[(perfluorobutyl)ethylsulfinyl]-1-oxopropyl]amino]-2-methyl-1-propanesulfonic acid

Structural Information

Molecular Formula
C13H18F9NO5S2
SMILES
CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H18F9NO5S2/c1-9(2,7-30(26,27)28)23-8(24)3-5-29(25)6-4-10(14,15)11(16,17)12(18,19)13(20,21)22/h3-7H2,1-2H3,(H,23,24)(H,26,27,28)
InChIKey
WVSBUXQVQMSEID-UHFFFAOYSA-N
Compound name
2-methyl-2-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfinyl)propanoylamino]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

503.04828 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.055556 183.9
[M+Na]+ 526.037498 187.2
[M-H]- 502.041004 187.3
[M+NH4]+ 521.082103 191.4
[M+K]+ 542.011438 191.9
[M+H-H2O]+ 486.045540 174.5
[M+HCOO]- 548.046481 196.7
[M+CH3COO]- 562.062131 231.7
[M+Na-2H]- 524.022946 177.6
[M]+ 503.04773142 185.6
[M]- 503.04882858 185.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.