CID 46737995

4-(tetrazol-5-yl)phenylboronic acid

Structural Information

Molecular Formula
C7H7BN4O2
SMILES
B(C1=CC=C(C=C1)C2=NNN=N2)(O)O
InChI
InChI=1S/C7H7BN4O2/c13-8(14)6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4,13-14H,(H,9,10,11,12)
InChIKey
DXUPJOQUAAVAGV-UHFFFAOYSA-N
Compound name
[4-(2H-tetrazol-5-yl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

180
Patents

190.06621 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.07349 137.7
[M+Na]+ 213.05543 146.2
[M-H]- 189.05893 135.8
[M+NH4]+ 208.10003 151.3
[M+K]+ 229.02937 142.3
[M+H-H2O]+ 173.06347 129.1
[M+HCOO]- 235.06441 154.6
[M+CH3COO]- 249.08006 148.8
[M+Na-2H]- 211.04088 143.2
[M]+ 190.06566 134.5
[M]- 190.06676 134.5
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

patents stripe