CID 45091236

4-cyano-3-methoxyphenylboronic acid

Structural Information

Molecular Formula
C8H8BNO3
SMILES
B(C1=CC(=C(C=C1)C#N)OC)(O)O
InChI
InChI=1S/C8H8BNO3/c1-13-8-4-7(9(11)12)3-2-6(8)5-10/h2-4,11-12H,1H3
InChIKey
YWZHJSBHFAFASK-UHFFFAOYSA-N
Compound name
(4-cyano-3-methoxyphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

175
Patents

177.05972 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.06700 136.2
[M+Na]+ 200.04894 146.2
[M-H]- 176.05244 137.6
[M+NH4]+ 195.09354 153.4
[M+K]+ 216.02288 143.9
[M+H-H2O]+ 160.05698 124.7
[M+HCOO]- 222.05792 154.2
[M+CH3COO]- 236.07357 188.8
[M+Na-2H]- 198.03439 140.6
[M]+ 177.05917 131.6
[M]- 177.06027 131.6
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