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]+ 246.123696 155.5
[M+Na]+ 268.105638 164.4
[M-H]- 244.109144 157.8
[M+NH4]+ 263.150243 170.1
[M+K]+ 284.079578 161.1
[M+H-H2O]+ 228.113680 147.1
[M+HCOO]- 290.114621 174.1
[M+CH3COO]- 304.130271 193.0
[M+Na-2H]- 266.091086 156.5
[M]+ 245.11587142 156.8
[M]- 245.11696858 156.8
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.