CID 115422779

1553367-71-7

Structural Information

Molecular Formula
C7H6N4O2S
SMILES
CC1=C(N=C(S1)C2=NC=NN2)C(=O)O
InChI
InChI=1S/C7H6N4O2S/c1-3-4(7(12)13)10-6(14-3)5-8-2-9-11-5/h2H,1H3,(H,12,13)(H,8,9,11)
InChIKey
QGHNSBDEZYGUPW-UHFFFAOYSA-N
Compound name
5-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-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]+ 211.02843 141.4
[M+Na]+ 233.01037 153.6
[M-H]- 209.01387 142.7
[M+NH4]+ 228.05497 158.1
[M+K]+ 248.98431 149.9
[M+H-H2O]+ 193.01841 134.5
[M+HCOO]- 255.01935 157.7
[M+CH3COO]- 269.03500 154.4
[M+Na-2H]- 230.99582 141.7
[M]+ 210.02060 144.3
[M]- 210.02170 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.