CID 28743164

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.01485 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.02213 143.1
[M+Na]+ 246.00407 153.8
[M-H]- 222.00757 145.2
[M+NH4]+ 241.04867 159.2
[M+K]+ 261.97801 149.2
[M+H-H2O]+ 206.01211 135.1
[M+HCOO]- 268.01305 159.3
[M+CH3COO]- 282.02870 182.7
[M+Na-2H]- 243.98952 147.6
[M]+ 223.01430 145.0
[M]- 223.01540 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

No patent data available for this compound.