CID 172645595

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

Structural Information

Molecular Formula
C16H20BNO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)C3COC3)C#N
InChI
InChI=1S/C16H20BNO3/c1-15(2)16(3,4)21-17(20-15)14-7-11(13-9-19-10-13)5-6-12(14)8-18/h5-7,13H,9-10H2,1-4H3
InChIKey
IYBNKVGFHAWEDF-UHFFFAOYSA-N
Compound name
4-(oxetan-3-yl)-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

0
Patents

285.15363 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.16091 149.1
[M+Na]+ 308.14285 159.0
[M-H]- 284.14635 159.2
[M+NH4]+ 303.18745 159.7
[M+K]+ 324.11679 160.7
[M+H-H2O]+ 268.15089 134.2
[M+HCOO]- 330.15183 164.0
[M+CH3COO]- 344.16748 213.4
[M+Na-2H]- 306.12830 154.1
[M]+ 285.15308 155.3
[M]- 285.15418 155.3
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

No patent data available for this compound.