CID 11768883

Thioglutamic acid

Structural Information

Molecular Formula
C5H9NO3S
SMILES
C(CC(=O)O)[C@@H](C(=O)S)N
InChI
InChI=1S/C5H9NO3S/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
InChIKey
OSWDKQCBKHTREM-VKHMYHEASA-N
Compound name
(4S)-4-amino-5-oxo-5-sulfanylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

44
Patents

163.03032 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.037596 133.6
[M+Na]+ 186.019538 139.3
[M-H]- 162.023044 132.0
[M+NH4]+ 181.064143 153.0
[M+K]+ 201.993478 138.2
[M+H-H2O]+ 146.027580 128.3
[M+HCOO]- 208.028521 148.8
[M+CH3COO]- 222.044171 176.4
[M+Na-2H]- 184.004986 132.9
[M]+ 163.02977142 133.6
[M]- 163.03086858 133.6
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