CID 4198004

214360-47-1

Structural Information

Molecular Formula
C12H14BNO2
SMILES
B1(OCC(CO1)(C)C)C2=CC=CC=C2C#N
InChI
InChI=1S/C12H14BNO2/c1-12(2)8-15-13(16-9-12)11-6-4-3-5-10(11)7-14/h3-6H,8-9H2,1-2H3
InChIKey
QHAYLPAKZXKQSE-UHFFFAOYSA-N
Compound name
2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

215.11176 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.11904 144.0
[M+Na]+ 238.10098 154.2
[M-H]- 214.10448 150.7
[M+NH4]+ 233.14558 160.3
[M+K]+ 254.07492 151.8
[M+H-H2O]+ 198.10902 131.3
[M+HCOO]- 260.10996 160.2
[M+CH3COO]- 274.12561 198.3
[M+Na-2H]- 236.08643 151.1
[M]+ 215.11121 138.8
[M]- 215.11231 138.8
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