CID 75487799

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.