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]+ 188.03760 136.6
[M+Na]+ 210.01954 146.5
[M-H]- 186.02304 138.5
[M+NH4]+ 205.06414 157.0
[M+K]+ 225.99348 144.1
[M+H-H2O]+ 170.02758 131.3
[M+HCOO]- 232.02852 154.4
[M+CH3COO]- 246.04417 176.7
[M+Na-2H]- 208.00499 137.1
[M]+ 187.02977 140.4
[M]- 187.03087 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.