CID 100851

2-(methylthio)propanoic acid

Structural Information

Molecular Formula
C4H8O2S
SMILES
CC(C(=O)O)SC
InChI
InChI=1S/C4H8O2S/c1-3(7-2)4(5)6/h3H,1-2H3,(H,5,6)
InChIKey
SBJPKUSFMZKDRZ-UHFFFAOYSA-N
Compound name
2-methylsulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

359
Patents

120.0245 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.03178 123.6
[M+Na]+ 143.01372 132.7
[M+NH4]+ 138.05832 131.6
[M+K]+ 158.98766 127.1
[M-H]- 119.01722 122.3
[M+Na-2H]- 140.99917 125.8
[M]+ 120.02395 124.7
[M]- 120.02505 124.7
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