CID 16640552

891270-35-2

Structural Information

Molecular Formula
C9H9BN2O2
SMILES
B(C1=CC=C(C=C1)N2C=CC=N2)(O)O
InChI
InChI=1S/C9H9BN2O2/c13-10(14)8-2-4-9(5-3-8)12-7-1-6-11-12/h1-7,13-14H
InChIKey
XTVMZKCCFLOJBL-UHFFFAOYSA-N
Compound name
(4-pyrazol-1-ylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

234
Patents

188.07571 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.08299 137.3
[M+Na]+ 211.06493 145.3
[M-H]- 187.06843 139.2
[M+NH4]+ 206.10953 154.5
[M+K]+ 227.03887 142.2
[M+H-H2O]+ 171.07297 129.8
[M+HCOO]- 233.07391 157.7
[M+CH3COO]- 247.08956 175.6
[M+Na-2H]- 209.05038 142.3
[M]+ 188.07516 135.6
[M]- 188.07626 135.6
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