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]+ 504.05556 183.9
[M+Na]+ 526.03750 187.2
[M-H]- 502.04100 187.3
[M+NH4]+ 521.08210 191.4
[M+K]+ 542.01144 191.9
[M+H-H2O]+ 486.04554 174.5
[M+HCOO]- 548.04648 196.7
[M+CH3COO]- 562.06213 231.7
[M+Na-2H]- 524.02295 177.6
[M]+ 503.04773 185.6
[M]- 503.04883 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.