CID 62326

2-mercaptopropionic acid

Structural Information

Molecular Formula
C3H6O2S
SMILES
CC(C(=O)O)S
InChI
InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)
InChIKey
PMNLUUOXGOOLSP-UHFFFAOYSA-N
Compound name
2-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

80
References

32106
Patents

106.00885 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.01613 117.6
[M+Na]+ 128.99807 125.2
[M-H]- 105.00157 117.2
[M+NH4]+ 124.04267 140.3
[M+K]+ 144.97201 125.0
[M+H-H2O]+ 89.006110 113.5
[M+HCOO]- 151.00705 133.9
[M+CH3COO]- 165.02270 164.1
[M+Na-2H]- 126.98352 119.7
[M]+ 106.00830 118.8
[M]- 106.00940 118.8
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