CID 6454490

2h-benzotriazole-4-carboxylic acid

Structural Information

Molecular Formula
C7H5N3O2
SMILES
C1=CC2=NNN=C2C(=C1)C(=O)O
InChI
InChI=1S/C7H5N3O2/c11-7(12)4-2-1-3-5-6(4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10)
InChIKey
KFJDQPJLANOOOB-UHFFFAOYSA-N
Compound name
2H-benzotriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

8200
Patents

163.03818 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.045456 129.7
[M+Na]+ 186.027398 140.5
[M-H]- 162.030904 128.6
[M+NH4]+ 181.072003 147.9
[M+K]+ 202.001338 137.0
[M+H-H2O]+ 146.035440 122.8
[M+HCOO]- 208.036381 149.8
[M+CH3COO]- 222.052031 142.9
[M+Na-2H]- 184.012846 137.7
[M]+ 163.03763142 129.7
[M]- 163.03872858 129.7
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