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]+ 188.03760 135.7
[M+Na]+ 210.01954 146.5
[M-H]- 186.02304 138.0
[M+NH4]+ 205.06414 156.5
[M+K]+ 225.99348 144.1
[M+H-H2O]+ 170.02758 130.7
[M+HCOO]- 232.02852 153.5
[M+CH3COO]- 246.04417 178.0
[M+Na-2H]- 208.00499 135.6
[M]+ 187.02977 139.9
[M]- 187.03087 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.