CID 21505510

Dimethyl-1,3-thiazole-2-carboxylic acid

Structural Information

Molecular Formula
C6H7NO2S
SMILES
CC1=C(SC(=N1)C(=O)O)C
InChI
InChI=1S/C6H7NO2S/c1-3-4(2)10-5(7-3)6(8)9/h1-2H3,(H,8,9)
InChIKey
ICWKPMXHMDXUNE-UHFFFAOYSA-N
Compound name
4,5-dimethyl-1,3-thiazole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

94
Patents

157.01974 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.02702 129.3
[M+Na]+ 180.00896 139.6
[M-H]- 156.01246 131.5
[M+NH4]+ 175.05356 151.1
[M+K]+ 195.98290 137.7
[M+H-H2O]+ 140.01700 124.4
[M+HCOO]- 202.01794 147.1
[M+CH3COO]- 216.03359 172.5
[M+Na-2H]- 177.99441 130.3
[M]+ 157.01919 132.1
[M]- 157.02029 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

literature stripe

Patent stripe

patents stripe