CID 17750077

4-(cyclopropylcarbonyl)phenylboronic acid pinacol ester

Structural Information

Molecular Formula
C16H21BO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)C3CC3
InChI
InChI=1S/C16H21BO3/c1-15(2)16(3,4)20-17(19-15)13-9-7-12(8-10-13)14(18)11-5-6-11/h7-11H,5-6H2,1-4H3
InChIKey
TXKSCAGVSMSVQZ-UHFFFAOYSA-N
Compound name
cyclopropyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.1584 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.16568 156.1
[M+Na]+ 295.14762 165.8
[M-H]- 271.15112 168.4
[M+NH4]+ 290.19222 171.0
[M+K]+ 311.12156 166.7
[M+H-H2O]+ 255.15566 151.7
[M+HCOO]- 317.15660 174.9
[M+CH3COO]- 331.17225 201.1
[M+Na-2H]- 293.13307 160.3
[M]+ 272.15785 161.9
[M]- 272.15895 161.9
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.