CID 152910

26473-47-2

Structural Information

Molecular Formula
C4H8O2S
SMILES
CC(CS)C(=O)O
InChI
InChI=1S/C4H8O2S/c1-3(2-7)4(5)6/h3,7H,2H2,1H3,(H,5,6)
InChIKey
MHRDCHHESNJQIS-UHFFFAOYSA-N
Compound name
2-methyl-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

16
References

3236
Patents

120.0245 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.03178 122.1
[M+Na]+ 143.01372 129.4
[M-H]- 119.01722 121.6
[M+NH4]+ 138.05832 144.3
[M+K]+ 158.98766 128.9
[M+H-H2O]+ 103.02176 117.9
[M+HCOO]- 165.02270 138.1
[M+CH3COO]- 179.03835 167.1
[M+Na-2H]- 140.99917 123.8
[M]+ 120.02395 123.7
[M]- 120.02505 123.7
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