CID 3058153

Diphenylborinic acid ((hydroxymethyl)phenylphosphinothioyl)methyl ester

Structural Information

Molecular Formula
C20H20BO2PS
SMILES
B(C1=CC=CC=C1)(C2=CC=CC=C2)OCP(=S)(CO)C3=CC=CC=C3
InChI
InChI=1S/C20H20BO2PS/c22-16-24(25,20-14-8-3-9-15-20)17-23-21(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,22H,16-17H2
InChIKey
WWBSPCUAHGCBRL-UHFFFAOYSA-N
Compound name
[diphenylboranyloxymethyl(phenyl)phosphinothioyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.10147 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.10875 184.7
[M+Na]+ 389.09069 188.8
[M-H]- 365.09419 190.8
[M+NH4]+ 384.13529 196.3
[M+K]+ 405.06463 182.8
[M+H-H2O]+ 349.09873 173.3
[M+HCOO]- 411.09967 205.0
[M+CH3COO]- 425.11532 210.8
[M+Na-2H]- 387.07614 184.2
[M]+ 366.10092 185.2
[M]- 366.10202 185.2
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

No patent data available for this compound.