CID 22591273

3-cyano-2-methylphenylboronic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

104
Patents

161.0648 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.07208 134.0
[M+Na]+ 184.05402 144.2
[M-H]- 160.05752 135.6
[M+NH4]+ 179.09862 151.9
[M+K]+ 200.02796 141.4
[M+H-H2O]+ 144.06206 122.8
[M+HCOO]- 206.06300 151.9
[M+CH3COO]- 220.07865 186.9
[M+Na-2H]- 182.03947 138.4
[M]+ 161.06425 128.2
[M]- 161.06535 128.2
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