CID 43671582

1-(2,3-dichlorophenyl)-1h-1,2,3-triazole-5-carboxylic acid

Structural Information

Molecular Formula
C9H5Cl2N3O2
SMILES
C1=CC(=C(C(=C1)Cl)Cl)N2C(=CN=N2)C(=O)O
InChI
InChI=1S/C9H5Cl2N3O2/c10-5-2-1-3-6(8(5)11)14-7(9(15)16)4-12-13-14/h1-4H,(H,15,16)
InChIKey
WUIDAUFKYSHADN-UHFFFAOYSA-N
Compound name
3-(2,3-dichlorophenyl)triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.9759 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.983176 148.4
[M+Na]+ 279.965118 160.0
[M-H]- 255.968624 150.0
[M+NH4]+ 275.009723 163.6
[M+K]+ 295.939058 154.4
[M+H-H2O]+ 239.973160 140.8
[M+HCOO]- 301.974101 159.3
[M+CH3COO]- 315.989751 160.5
[M+Na-2H]- 277.950566 151.3
[M]+ 256.97535142 151.5
[M]- 256.97644858 151.5
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

No patent data available for this compound.