CID 6514

3-mercaptopropionic acid

Structural Information

Molecular Formula
C3H6O2S
SMILES
C(CS)C(=O)O
InChI
InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)
InChIKey
DKIDEFUBRARXTE-UHFFFAOYSA-N
Compound name
3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1022
References

77567
Patents

106.00885 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.016126 117.4
[M+Na]+ 128.998068 125.4
[M-H]- 105.001574 117.0
[M+NH4]+ 124.042673 140.2
[M+K]+ 144.972008 124.7
[M+H-H2O]+ 89.006110 113.3
[M+HCOO]- 151.007051 134.8
[M+CH3COO]- 165.022701 163.2
[M+Na-2H]- 126.983516 120.7
[M]+ 106.00830142 119.2
[M]- 106.00939858 119.2
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