CID 53216722

911210-49-6

Structural Information

Molecular Formula
C8H8BNO2
SMILES
B(C1=CC(=C(C=C1)C)C#N)(O)O
InChI
InChI=1S/C8H8BNO2/c1-6-2-3-8(9(11)12)4-7(6)5-10/h2-4,11-12H,1H3
InChIKey
BFFJLRZTXUFIRI-UHFFFAOYSA-N
Compound name
(3-cyano-4-methylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

161.0648 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.07208 132.5
[M+Na]+ 184.05402 144.0
[M+NH4]+ 179.09862 136.9
[M+K]+ 200.02796 136.1
[M-H]- 160.05752 126.2
[M+Na-2H]- 182.03947 135.7
[M]+ 161.06425 131.4
[M]- 161.06535 131.4
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