CID 28743193

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

Structural Information

Molecular Formula
C9H6ClN3O2
SMILES
C1=CC(=CC(=C1)Cl)N2C=C(N=N2)C(=O)O
InChI
InChI=1S/C9H6ClN3O2/c10-6-2-1-3-7(4-6)13-5-8(9(14)15)11-12-13/h1-5H,(H,14,15)
InChIKey
OEXGDURKRPWFBF-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

223.01485 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.022126 143.1
[M+Na]+ 246.004068 153.8
[M-H]- 222.007574 145.2
[M+NH4]+ 241.048673 159.2
[M+K]+ 261.978008 149.2
[M+H-H2O]+ 206.012110 135.1
[M+HCOO]- 268.013051 159.3
[M+CH3COO]- 282.028701 182.7
[M+Na-2H]- 243.989516 147.6
[M]+ 223.01430142 145.0
[M]- 223.01539858 145.0
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

patents stripe