CID 103858

Methyl 2-mercaptopropionate

Structural Information

Molecular Formula
C4H8O2S
SMILES
CC(C(=O)OC)S
InChI
InChI=1S/C4H8O2S/c1-3(7)4(5)6-2/h3,7H,1-2H3
InChIKey
SNWKNPMDQONHKK-UHFFFAOYSA-N
Compound name
methyl 2-sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

565
Patents

120.0245 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.03178 121.5
[M+Na]+ 143.01372 129.3
[M-H]- 119.01722 122.5
[M+NH4]+ 138.05832 144.5
[M+K]+ 158.98766 129.8
[M+H-H2O]+ 103.02176 117.1
[M+HCOO]- 165.02270 139.0
[M+CH3COO]- 179.03835 169.1
[M+Na-2H]- 140.99917 123.7
[M]+ 120.02395 124.9
[M]- 120.02505 124.9
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