CID 2773342

4-(cyanomethyl)benzeneboronic acid

Structural Information

Molecular Formula
C8H8BNO2
SMILES
B(C1=CC=C(C=C1)CC#N)(O)O
InChI
InChI=1S/C8H8BNO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,11-12H,5H2
InChIKey
YKVMTTIYBSVPEQ-UHFFFAOYSA-N
Compound name
[4-(cyanomethyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

635
Patents

161.0648 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.072076 134.6
[M+Na]+ 184.054018 144.0
[M-H]- 160.057524 135.7
[M+NH4]+ 179.098623 152.1
[M+K]+ 200.027958 140.9
[M+H-H2O]+ 144.062060 123.0
[M+HCOO]- 206.063001 152.4
[M+CH3COO]- 220.078651 185.8
[M+Na-2H]- 182.039466 139.5
[M]+ 161.06425142 128.3
[M]- 161.06534858 128.3
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