CID 60916651

4-bromo-2-(1h-1,2,3,4-tetrazol-1-yl)benzoic acid

Structural Information

Molecular Formula
C8H5BrN4O2
SMILES
C1=CC(=C(C=C1Br)N2C=NN=N2)C(=O)O
InChI
InChI=1S/C8H5BrN4O2/c9-5-1-2-6(8(14)15)7(3-5)13-4-10-11-12-13/h1-4H,(H,14,15)
InChIKey
WLTHBSAFJXESRV-UHFFFAOYSA-N
Compound name
4-bromo-2-(tetrazol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.9596 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.96688 144.0
[M+Na]+ 290.94882 157.2
[M-H]- 266.95232 148.0
[M+NH4]+ 285.99342 160.1
[M+K]+ 306.92276 146.1
[M+H-H2O]+ 250.95686 142.1
[M+HCOO]- 312.95780 162.0
[M+CH3COO]- 326.97345 189.0
[M+Na-2H]- 288.93427 150.9
[M]+ 267.95905 162.9
[M]- 267.96015 162.9
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.