CID 53442731

4h-benzo[d][1,2,3]triazole-5-carboxylic acid

Structural Information

Molecular Formula
C7H5N3O2
SMILES
C1C(=CC=C2C1=NN=N2)C(=O)O
InChI
InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-2H,3H2,(H,11,12)
InChIKey
SQASHPHWVSAHDM-UHFFFAOYSA-N
Compound name
4H-benzotriazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1141
Patents

163.03818 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.045456 130.3
[M+Na]+ 186.027398 140.4
[M-H]- 162.030904 130.1
[M+NH4]+ 181.072003 149.1
[M+K]+ 202.001338 138.1
[M+H-H2O]+ 146.035440 123.0
[M+HCOO]- 208.036381 150.4
[M+CH3COO]- 222.052031 173.6
[M+Na-2H]- 184.012846 137.7
[M]+ 163.03763142 130.7
[M]- 163.03872858 130.7
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