CID 193653

Carbocysteine

Structural Information

Molecular Formula
C5H9NO4S
SMILES
C([C@@H](C(=O)O)N)SCC(=O)O
InChI
InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
InChIKey
GBFLZEXEOZUWRN-VKHMYHEASA-N
Compound name
(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

475
References

17325
Patents

179.02522 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.03250 136.7
[M+Na]+ 202.01444 141.8
[M-H]- 178.01794 133.5
[M+NH4]+ 197.05904 154.6
[M+K]+ 217.98838 140.3
[M+H-H2O]+ 162.02248 131.4
[M+HCOO]- 224.02342 150.7
[M+CH3COO]- 238.03907 176.1
[M+Na-2H]- 199.99989 135.7
[M]+ 179.02467 136.3
[M]- 179.02577 136.3
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