CID 160645

Beta-mercaptolactate

Structural Information

Molecular Formula
C3H6O3S
SMILES
C(C(C(=O)O)O)S
InChI
InChI=1S/C3H6O3S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)
InChIKey
OLQOVQTWRIJPRE-UHFFFAOYSA-N
Compound name
2-hydroxy-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

12
References

325
Patents

122.00377 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.01105 121.5
[M+Na]+ 144.99299 128.6
[M-H]- 120.99649 119.6
[M+NH4]+ 140.03759 142.7
[M+K]+ 160.96693 127.8
[M+H-H2O]+ 105.00103 117.4
[M+HCOO]- 167.00197 136.5
[M+CH3COO]- 181.01762 163.5
[M+Na-2H]- 142.97844 123.2
[M]+ 122.00322 122.2
[M]- 122.00432 122.2
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