CID 1487023

1-(4-chlorophenyl)-5-methyl-1h-1,2,4-triazole-3-carboxylic acid

Structural Information

Molecular Formula
C10H8ClN3O2
SMILES
CC1=NC(=NN1C2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C10H8ClN3O2/c1-6-12-9(10(15)16)13-14(6)8-4-2-7(11)3-5-8/h2-5H,1H3,(H,15,16)
InChIKey
BVBOJSLEUHHRNY-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

237.0305 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.037776 147.8
[M+Na]+ 260.019718 158.9
[M-H]- 236.023224 150.1
[M+NH4]+ 255.064323 163.6
[M+K]+ 275.993658 154.1
[M+H-H2O]+ 220.027760 139.9
[M+HCOO]- 282.028701 163.6
[M+CH3COO]- 296.044351 186.9
[M+Na-2H]- 258.005166 151.0
[M]+ 237.02995142 150.4
[M]- 237.03104858 150.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.