CID 2998482

852399-57-6

Structural Information

Molecular Formula
C7H9NO3S
SMILES
CC1=CSC(=O)N1CCC(=O)O
InChI
InChI=1S/C7H9NO3S/c1-5-4-12-7(11)8(5)3-2-6(9)10/h4H,2-3H2,1H3,(H,9,10)
InChIKey
DXKOQSONWZQQNV-UHFFFAOYSA-N
Compound name
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

187.03032 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.037596 136.6
[M+Na]+ 210.019538 146.5
[M-H]- 186.023044 138.5
[M+NH4]+ 205.064143 157.0
[M+K]+ 225.993478 144.1
[M+H-H2O]+ 170.027580 131.3
[M+HCOO]- 232.028521 154.4
[M+CH3COO]- 246.044171 176.7
[M+Na-2H]- 208.004986 137.1
[M]+ 187.02977142 140.4
[M]- 187.03086858 140.4
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

No patent data available for this compound.