CID 50987692

4-methyl-2-(4h-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid

Structural Information

Molecular Formula
C7H6N4O2S
SMILES
CC1=C(SC(=N1)C2=NC=NN2)C(=O)O
InChI
InChI=1S/C7H6N4O2S/c1-3-4(7(12)13)14-6(10-3)5-8-2-9-11-5/h2H,1H3,(H,12,13)(H,8,9,11)
InChIKey
XZBFQXAAKWSAQM-UHFFFAOYSA-N
Compound name
4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.02115 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.028426 141.4
[M+Na]+ 233.010368 153.6
[M-H]- 209.013874 142.7
[M+NH4]+ 228.054973 158.1
[M+K]+ 248.984308 149.9
[M+H-H2O]+ 193.018410 134.5
[M+HCOO]- 255.019351 157.7
[M+CH3COO]- 269.035001 154.4
[M+Na-2H]- 230.995816 141.7
[M]+ 210.02060142 144.3
[M]- 210.02169858 144.3
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

No patent data available for this compound.