CID 29145

Mecysteine

Structural Information

Molecular Formula
C4H9NO2S
SMILES
COC(=O)[C@H](CS)N
InChI
InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1
InChIKey
MCYHPZGUONZRGO-VKHMYHEASA-N
Compound name
methyl (2R)-2-amino-3-sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

141
References

5463
Patents

135.0354 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.042676 126.6
[M+Na]+ 158.024618 133.4
[M-H]- 134.028124 126.8
[M+NH4]+ 153.069223 148.2
[M+K]+ 173.998558 133.2
[M+H-H2O]+ 118.032660 121.5
[M+HCOO]- 180.033601 144.3
[M+CH3COO]- 194.049251 173.2
[M+Na-2H]- 156.010066 127.9
[M]+ 135.03485142 128.0
[M]- 135.03594858 128.0
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