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]+ 257.98318 148.4
[M+Na]+ 279.96512 160.0
[M-H]- 255.96862 150.0
[M+NH4]+ 275.00972 163.6
[M+K]+ 295.93906 154.4
[M+H-H2O]+ 239.97316 140.8
[M+HCOO]- 301.97410 159.3
[M+CH3COO]- 315.98975 160.5
[M+Na-2H]- 277.95057 151.3
[M]+ 256.97535 151.5
[M]- 256.97645 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.