CID 22342009

Schembl1983976

Structural Information

Molecular Formula
C5H10N2O3S
SMILES
C(C(C(=O)O)NC(=O)CN)S
InChI
InChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)
InChIKey
MFBYPDKTAJXHNI-UHFFFAOYSA-N
Compound name
2-[(2-aminoacetyl)amino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

158
Patents

178.04121 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.04849 137.4
[M+Na]+ 201.03043 142.2
[M-H]- 177.03393 135.6
[M+NH4]+ 196.07503 155.7
[M+K]+ 217.00437 141.0
[M+H-H2O]+ 161.03847 131.5
[M+HCOO]- 223.03941 153.5
[M+CH3COO]- 237.05506 180.8
[M+Na-2H]- 199.01588 137.0
[M]+ 178.04066 136.4
[M]- 178.04176 136.4
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