CID 95496

Carbocysteine sulfoxide

Structural Information

Molecular Formula
C5H9NO5S
SMILES
C(C(C(=O)O)N)S(=O)CC(=O)O
InChI
InChI=1S/C5H9NO5S/c6-3(5(9)10)1-12(11)2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKey
DUGSIUCROZRSMS-UHFFFAOYSA-N
Compound name
2-amino-3-(carboxymethylsulfinyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

4
Patents

195.02014 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.02742 138.8
[M+Na]+ 218.00936 143.7
[M-H]- 194.01286 135.6
[M+NH4]+ 213.05396 155.8
[M+K]+ 233.98330 142.6
[M+H-H2O]+ 178.01740 133.4
[M+HCOO]- 240.01834 152.1
[M+CH3COO]- 254.03399 178.5
[M+Na-2H]- 215.99481 136.8
[M]+ 195.01959 138.5
[M]- 195.02069 138.5
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.