CID 28811310

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

Structural Information

Molecular Formula
C9H6BrN3O2
SMILES
C1=CC=C(C(=C1)N2C(=CN=N2)C(=O)O)Br
InChI
InChI=1S/C9H6BrN3O2/c10-6-3-1-2-4-7(6)13-8(9(14)15)5-11-12-13/h1-5H,(H,14,15)
InChIKey
UQJPNJDJIOHRCD-UHFFFAOYSA-N
Compound name
3-(2-bromophenyl)triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.96432 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.97160 145.8
[M+Na]+ 289.95354 158.6
[M-H]- 265.95704 150.9
[M+NH4]+ 284.99814 163.2
[M+K]+ 305.92748 147.5
[M+H-H2O]+ 249.96158 144.3
[M+HCOO]- 311.96252 164.7
[M+CH3COO]- 325.97817 189.0
[M+Na-2H]- 287.93899 152.1
[M]+ 266.96377 164.6
[M]- 266.96487 164.6
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.