CID 16768324

2-(4,5-dimethyl-2-oxo-2,3-dihydro-1,3-thiazol-3-yl)acetic acid

Structural Information

Molecular Formula
C7H9NO3S
SMILES
CC1=C(SC(=O)N1CC(=O)O)C
InChI
InChI=1S/C7H9NO3S/c1-4-5(2)12-7(11)8(4)3-6(9)10/h3H2,1-2H3,(H,9,10)
InChIKey
VFVAZHGVEQMWAY-UHFFFAOYSA-N
Compound name
2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

187.03032 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.037596 135.7
[M+Na]+ 210.019538 146.5
[M-H]- 186.023044 138.0
[M+NH4]+ 205.064143 156.5
[M+K]+ 225.993478 144.1
[M+H-H2O]+ 170.027580 130.7
[M+HCOO]- 232.028521 153.5
[M+CH3COO]- 246.044171 178.0
[M+Na-2H]- 208.004986 135.6
[M]+ 187.02977142 139.9
[M]- 187.03086858 139.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.