CID 473

4-methylthio-2-oxobutanoic acid

Structural Information

Molecular Formula
C5H8O3S
SMILES
CSCCC(=O)C(=O)O
InChI
InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
InChIKey
SXFSQZDSUWACKX-UHFFFAOYSA-N
Compound name
4-methylsulfanyl-2-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

158
References

1278
Patents

148.01941 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.02669 128.6
[M+Na]+ 171.00863 135.6
[M-H]- 147.01213 127.9
[M+NH4]+ 166.05323 149.5
[M+K]+ 186.98257 134.7
[M+H-H2O]+ 131.01667 124.1
[M+HCOO]- 193.01761 144.7
[M+CH3COO]- 207.03326 171.2
[M+Na-2H]- 168.99408 129.9
[M]+ 148.01886 131.3
[M]- 148.01996 131.3
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