CID 82417901

5-methyl-1,2-thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C5H5NO2S
SMILES
CC1=C(C=NS1)C(=O)O
InChI
InChI=1S/C5H5NO2S/c1-3-4(5(7)8)2-6-9-3/h2H,1H3,(H,7,8)
InChIKey
CNCABJNNZWFJPP-UHFFFAOYSA-N
Compound name
5-methyl-1,2-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

143.0041 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.011376 125.5
[M+Na]+ 165.993318 135.4
[M-H]- 141.996824 127.6
[M+NH4]+ 161.037923 147.6
[M+K]+ 181.967258 133.7
[M+H-H2O]+ 126.001360 120.5
[M+HCOO]- 188.002301 143.7
[M+CH3COO]- 202.017951 168.3
[M+Na-2H]- 163.978766 127.6
[M]+ 143.00355142 127.6
[M]- 143.00464858 127.6
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