CID 588692

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

Structural Information

Molecular Formula
C5H5NO2S
SMILES
CC1=NSC=C1C(=O)O
InChI
InChI=1S/C5H5NO2S/c1-3-4(5(7)8)2-9-6-3/h2H,1H3,(H,7,8)
InChIKey
BOTUFHIAKJCIPY-UHFFFAOYSA-N
Compound name
3-methyl-1,2-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

194
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

literature stripe

Patent stripe

patents stripe