CID 85825183

517920-57-9

Structural Information

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

0
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

No patent data available for this compound.