CID 46737996

3-(tetrazol-5-yl)phenylboronic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

148
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

literature stripe

Patent stripe

patents stripe