CID 642685

Phenylboronic acid 1,3-propanediol ester

Structural Information

Molecular Formula
C9H11BO2
SMILES
B1(OCCCO1)C2=CC=CC=C2
InChI
InChI=1S/C9H11BO2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6H,4,7-8H2
InChIKey
QLWMDSAMEIJLQB-UHFFFAOYSA-N
Compound name
2-phenyl-1,3,2-dioxaborinane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

265
Patents

162.0852 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.09248 130.8
[M+Na]+ 185.07442 136.4
[M-H]- 161.07792 138.2
[M+NH4]+ 180.11902 148.4
[M+K]+ 201.04836 137.3
[M+H-H2O]+ 145.08246 124.3
[M+HCOO]- 207.08340 151.0
[M+CH3COO]- 221.09905 144.3
[M+Na-2H]- 183.05987 140.1
[M]+ 162.08465 128.3
[M]- 162.08575 128.3
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