CID 5483

Tiopronin

Structural Information

Molecular Formula
C5H9NO3S
SMILES
CC(C(=O)NCC(=O)O)S
InChI
InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)
InChIKey
YTGJWQPHMWSCST-UHFFFAOYSA-N
Compound name
2-(2-sulfanylpropanoylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1076
References

8319
Patents

163.03032 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.03760 133.4
[M+Na]+ 186.01954 139.1
[M-H]- 162.02304 132.4
[M+NH4]+ 181.06414 153.1
[M+K]+ 201.99348 138.5
[M+H-H2O]+ 146.02758 128.2
[M+HCOO]- 208.02852 149.3
[M+CH3COO]- 222.04417 176.3
[M+Na-2H]- 184.00499 133.7
[M]+ 163.02977 134.4
[M]- 163.03087 134.4
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