CID 28743218

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

Structural Information

Molecular Formula
C9H6ClN3O2
SMILES
C1=CC(=CC=C1N2C=C(N=N2)C(=O)O)Cl
InChI
InChI=1S/C9H6ClN3O2/c10-6-1-3-7(4-2-6)13-5-8(9(14)15)11-12-13/h1-5H,(H,14,15)
InChIKey
OVGSNJOPTZYJNZ-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
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

literature stripe

Patent stripe

patents stripe