CID 43652232

5-methyl-1-[2-(propan-2-yl)phenyl]-1h-1,2,4-triazole-3-carboxylic acid

Structural Information

Molecular Formula
C13H15N3O2
SMILES
CC1=NC(=NN1C2=CC=CC=C2C(C)C)C(=O)O
InChI
InChI=1S/C13H15N3O2/c1-8(2)10-6-4-5-7-11(10)16-9(3)14-12(15-16)13(17)18/h4-8H,1-3H3,(H,17,18)
InChIKey
OGFQDTKKGMBXQU-UHFFFAOYSA-N
Compound name
5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.11642 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.12370 156.2
[M+Na]+ 268.10564 168.6
[M+NH4]+ 263.15024 162.2
[M+K]+ 284.07958 165.8
[M-H]- 244.10914 156.9
[M+Na-2H]- 266.09109 161.9
[M]+ 245.11587 157.9
[M]- 245.11697 157.9
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.