CID 98845

2-methyl-1,3-thiazole-5-carboxylic acid

Structural Information

Molecular Formula
C5H5NO2S
SMILES
CC1=NC=C(S1)C(=O)O
InChI
InChI=1S/C5H5NO2S/c1-3-6-2-4(9-3)5(7)8/h2H,1H3,(H,7,8)
InChIKey
QCXCIYPOMMIBHO-UHFFFAOYSA-N
Compound name
2-methyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

776
Patents

143.0041 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.01138 125.5
[M+Na]+ 165.99332 135.4
[M-H]- 141.99682 127.6
[M+NH4]+ 161.03792 147.6
[M+K]+ 181.96726 133.7
[M+H-H2O]+ 126.00136 120.5
[M+HCOO]- 188.00230 143.7
[M+CH3COO]- 202.01795 168.3
[M+Na-2H]- 163.97877 127.6
[M]+ 143.00355 127.6
[M]- 143.00465 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