CID 16227792

929975-75-7

Structural Information

Molecular Formula
C6H6N6O2
SMILES
CC1=NC(=NN1C2=NC=NN2)C(=O)O
InChI
InChI=1S/C6H6N6O2/c1-3-9-4(5(13)14)11-12(3)6-7-2-8-10-6/h2H,1H3,(H,13,14)(H,7,8,10)
InChIKey
DNXSSJRFCOMKBF-UHFFFAOYSA-N
Compound name
5-methyl-1-(1H-1,2,4-triazol-5-yl)-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.05522 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.06250 138.4
[M+Na]+ 217.04444 150.0
[M-H]- 193.04794 136.7
[M+NH4]+ 212.08904 151.9
[M+K]+ 233.01838 146.8
[M+H-H2O]+ 177.05248 129.2
[M+HCOO]- 239.05342 156.9
[M+CH3COO]- 253.06907 150.4
[M+Na-2H]- 215.02989 142.1
[M]+ 194.05467 139.3
[M]- 194.05577 139.3
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.