CID 86222902

3-chloro-4-(cyanomethyl)phenylboronic acid pinacol ester

Structural Information

Molecular Formula
C14H17BClNO2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)CC#N)Cl
InChI
InChI=1S/C14H17BClNO2/c1-13(2)14(3,4)19-15(18-13)11-6-5-10(7-8-17)12(16)9-11/h5-6,9H,7H2,1-4H3
InChIKey
FZGGSFHILQIOHL-UHFFFAOYSA-N
Compound name
2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.1041 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.11138 150.9
[M+Na]+ 300.09332 164.2
[M+NH4]+ 295.13792 158.6
[M+K]+ 316.06726 153.4
[M-H]- 276.09682 149.3
[M+Na-2H]- 298.07877 156.8
[M]+ 277.10355 152.3
[M]- 277.10465 152.3
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

No patent data available for this compound.