CID 53216361

3-(2-cyanoethyl)phenylboronic acid

Structural Information

Molecular Formula
C9H10BNO2
SMILES
B(C1=CC(=CC=C1)CCC#N)(O)O
InChI
InChI=1S/C9H10BNO2/c11-6-2-4-8-3-1-5-9(7-8)10(12)13/h1,3,5,7,12-13H,2,4H2
InChIKey
XSPLWOUIDZWRHD-UHFFFAOYSA-N
Compound name
[3-(2-cyanoethyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

175.08046 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.087736 138.5
[M+Na]+ 198.069678 147.6
[M-H]- 174.073184 139.5
[M+NH4]+ 193.114283 155.6
[M+K]+ 214.043618 144.3
[M+H-H2O]+ 158.077720 126.8
[M+HCOO]- 220.078661 156.1
[M+CH3COO]- 234.094311 188.5
[M+Na-2H]- 196.055126 143.1
[M]+ 175.07991142 132.6
[M]- 175.08100858 132.6
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