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]+ 196.027416 138.8
[M+Na]+ 218.009358 143.7
[M-H]- 194.012864 135.6
[M+NH4]+ 213.053963 155.8
[M+K]+ 233.983298 142.6
[M+H-H2O]+ 178.017400 133.4
[M+HCOO]- 240.018341 152.1
[M+CH3COO]- 254.033991 178.5
[M+Na-2H]- 215.994806 136.8
[M]+ 195.01959142 138.5
[M]- 195.02068858 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

literature stripe

Patent stripe

patents stripe