CID 21918429

4-(cyanomethoxy)phenylboronic acid

Structural Information

Molecular Formula
C8H8BNO3
SMILES
B(C1=CC=C(C=C1)OCC#N)(O)O
InChI
InChI=1S/C8H8BNO3/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4,11-12H,6H2
InChIKey
GKJPNYHKHSLHCC-UHFFFAOYSA-N
Compound name
[4-(cyanomethoxy)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

140
Patents

177.05972 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.06700 136.6
[M+Na]+ 200.04894 145.9
[M-H]- 176.05244 137.7
[M+NH4]+ 195.09354 153.5
[M+K]+ 216.02288 143.4
[M+H-H2O]+ 160.05698 124.9
[M+HCOO]- 222.05792 154.7
[M+CH3COO]- 236.07357 187.7
[M+Na-2H]- 198.03439 141.7
[M]+ 177.05917 131.7
[M]- 177.06027 131.7
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