CID 59764021

4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Structural Information

Molecular Formula
C14H18BNO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)OC)C#N
InChI
InChI=1S/C14H18BNO3/c1-13(2)14(3,4)19-15(18-13)12-8-11(17-5)7-6-10(12)9-16/h6-8H,1-5H3
InChIKey
HDQCSOGFODLAAP-UHFFFAOYSA-N
Compound name
4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

259.13797 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.14525 150.3
[M+Na]+ 282.12719 163.1
[M-H]- 258.13069 158.1
[M+NH4]+ 277.17179 169.2
[M+K]+ 298.10113 160.4
[M+H-H2O]+ 242.13523 139.3
[M+HCOO]- 304.13617 168.2
[M+CH3COO]- 318.15182 207.0
[M+Na-2H]- 280.11264 155.8
[M]+ 259.13742 150.3
[M]- 259.13852 150.3
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