CID 56776929

848953-05-9

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
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

No literature data available for this compound.

Patent stripe

patents stripe