CID 49835895

2-methyl-5-cyanophenyl boronic acid pinacol ester

Structural Information

Molecular Formula
C14H18BNO2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)C#N)C
InChI
InChI=1S/C14H18BNO2/c1-10-6-7-11(9-16)8-12(10)15-17-13(2,3)14(4,5)18-15/h6-8H,1-5H3
InChIKey
GAEPDTKCKFRFPX-UHFFFAOYSA-N
Compound name
4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

243.14307 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.15035 147.9
[M+Na]+ 266.13229 160.9
[M-H]- 242.13579 155.7
[M+NH4]+ 261.17689 167.4
[M+K]+ 282.10623 157.5
[M+H-H2O]+ 226.14033 137.0
[M+HCOO]- 288.14127 165.6
[M+CH3COO]- 302.15692 205.1
[M+Na-2H]- 264.11774 153.1
[M]+ 243.14252 146.5
[M]- 243.14362 146.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe