CID 13835313

Dimethyl-1,3-thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C6H7NO2S
SMILES
CC1=C(N=C(S1)C)C(=O)O
InChI
InChI=1S/C6H7NO2S/c1-3-5(6(8)9)7-4(2)10-3/h1-2H3,(H,8,9)
InChIKey
AFHYBEFNQLGRFV-UHFFFAOYSA-N
Compound name
2,5-dimethyl-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

120
Patents

157.01974 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.027016 129.3
[M+Na]+ 180.008958 139.6
[M-H]- 156.012464 131.5
[M+NH4]+ 175.053563 151.1
[M+K]+ 195.982898 137.7
[M+H-H2O]+ 140.017000 124.4
[M+HCOO]- 202.017941 147.1
[M+CH3COO]- 216.033591 172.5
[M+Na-2H]- 177.994406 130.3
[M]+ 157.01919142 132.1
[M]- 157.02028858 132.1
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

patents stripe