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]+ 176.08774 138.5
[M+Na]+ 198.06968 147.6
[M-H]- 174.07318 139.5
[M+NH4]+ 193.11428 155.6
[M+K]+ 214.04362 144.3
[M+H-H2O]+ 158.07772 126.8
[M+HCOO]- 220.07866 156.1
[M+CH3COO]- 234.09431 188.5
[M+Na-2H]- 196.05513 143.1
[M]+ 175.07991 132.6
[M]- 175.08101 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