CID 11021090

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

Structural Information

Molecular Formula
C14H18BNO2
SMILES
B1(OC(C(O1)(C)C)(C)C)CC2=CC=C(C=C2)C#N
InChI
InChI=1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)9-11-5-7-12(10-16)8-6-11/h5-8H,9H2,1-4H3
InChIKey
IBNNFFDCOHDYJE-UHFFFAOYSA-N
Compound name
4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

243.14307 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.15035 149.0
[M+Na]+ 266.13229 161.2
[M-H]- 242.13579 156.5
[M+NH4]+ 261.17689 168.3
[M+K]+ 282.10623 157.7
[M+H-H2O]+ 226.14033 137.7
[M+HCOO]- 288.14127 166.7
[M+CH3COO]- 302.15692 204.1
[M+Na-2H]- 264.11774 154.7
[M]+ 243.14252 147.2
[M]- 243.14362 147.2
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