CID 43671576

1-(3,5-dimethylphenyl)-1h-1,2,3-triazole-5-carboxylic acid

Structural Information

Molecular Formula
C11H11N3O2
SMILES
CC1=CC(=CC(=C1)N2C(=CN=N2)C(=O)O)C
InChI
InChI=1S/C11H11N3O2/c1-7-3-8(2)5-9(4-7)14-10(11(15)16)6-12-13-14/h3-6H,1-2H3,(H,15,16)
InChIKey
WMWZRBMHHPDOQI-UHFFFAOYSA-N
Compound name
3-(3,5-dimethylphenyl)triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.08513 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.092406 146.6
[M+Na]+ 240.074348 156.8
[M-H]- 216.077854 149.2
[M+NH4]+ 235.118953 162.5
[M+K]+ 256.048288 153.4
[M+H-H2O]+ 200.082390 138.4
[M+HCOO]- 262.083331 167.0
[M+CH3COO]- 276.098981 186.1
[M+Na-2H]- 238.059796 149.9
[M]+ 217.08458142 147.8
[M]- 217.08567858 147.8
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.