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]+ 273.165676 156.1
[M+Na]+ 295.147618 165.8
[M-H]- 271.151124 168.4
[M+NH4]+ 290.192223 171.0
[M+K]+ 311.121558 166.7
[M+H-H2O]+ 255.155660 151.7
[M+HCOO]- 317.156601 174.9
[M+CH3COO]- 331.172251 201.1
[M+Na-2H]- 293.133066 160.3
[M]+ 272.15785142 161.9
[M]- 272.15894858 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.