CID 91662762

5-bromo-1h-1,2,3-benzotriazole-7-carboxylic acid

Structural Information

Molecular Formula
C7H4BrN3O2
SMILES
C1=C(C=C(C2=NNN=C21)C(=O)O)Br
InChI
InChI=1S/C7H4BrN3O2/c8-3-1-4(7(12)13)6-5(2-3)9-11-10-6/h1-2H,(H,12,13)(H,9,10,11)
InChIKey
SRLIKUKKKGJCOR-UHFFFAOYSA-N
Compound name
6-bromo-2H-benzotriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

240.94868 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.95596 138.7
[M+Na]+ 263.93790 153.0
[M-H]- 239.94140 140.8
[M+NH4]+ 258.98250 157.8
[M+K]+ 279.91184 141.2
[M+H-H2O]+ 223.94594 138.4
[M+HCOO]- 285.94688 156.6
[M+CH3COO]- 299.96253 153.4
[M+Na-2H]- 261.92335 147.0
[M]+ 240.94813 157.7
[M]- 240.94923 157.7
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