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]+ 238.03778 147.8
[M+Na]+ 260.01972 158.9
[M-H]- 236.02322 150.1
[M+NH4]+ 255.06432 163.6
[M+K]+ 275.99366 154.1
[M+H-H2O]+ 220.02776 139.9
[M+HCOO]- 282.02870 163.6
[M+CH3COO]- 296.04435 186.9
[M+Na-2H]- 258.00517 151.0
[M]+ 237.02995 150.4
[M]- 237.03105 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.