CID 165605005

3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[3.3]heptan-1-one

Structural Information

Molecular Formula
C19H25BO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2(CC(=O)C23CCC3)C4=CC=CC=C4
InChI
InChI=1S/C19H25BO3/c1-16(2)17(3,4)23-20(22-16)19(14-9-6-5-7-10-14)13-15(21)18(19)11-8-12-18/h5-7,9-10H,8,11-13H2,1-4H3
InChIKey
CPBYUSAWCFCKBD-UHFFFAOYSA-N
Compound name
3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[3.3]heptan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.18967 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.19695 155.9
[M+Na]+ 335.17889 161.8
[M-H]- 311.18239 168.6
[M+NH4]+ 330.22349 164.9
[M+K]+ 351.15283 165.7
[M+H-H2O]+ 295.18693 145.9
[M+HCOO]- 357.18787 171.1
[M+CH3COO]- 371.20352 214.4
[M+Na-2H]- 333.16434 160.9
[M]+ 312.18912 173.7
[M]- 312.19022 173.7
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.