CID 98540

36871-68-8

Structural Information

Molecular Formula

C₂₁H₂₁O₃P

SMILES

C1=CC=C(C=C1)CP(=O)(C(C2=CC=CC=C2)O)C(C3=CC=CC=C3)O

InChI

InChI=1S/C21H21O3P/c22-20(18-12-6-2-7-13-18)25(24,16-17-10-4-1-5-11-17)21(23)19-14-8-3-9-15-19/h1-15,20-23H,16H2

InChIKey

SKKGKCMFZMIDNS-UHFFFAOYSA-N

Compound name

[benzyl-[hydroxy(phenyl)methyl]phosphoryl]-phenylmethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 352.12283 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	353.13011	186.1
[M+Na]+	375.11205	188.8
[M-H]-	351.11555	190.9
[M+NH4]+	370.15665	196.6
[M+K]+	391.08599	184.0
[M+H-H2O]+	335.12009	174.9
[M+HCOO]-	397.12103	208.2
[M+CH3COO]-	411.13668	208.4
[M+Na-2H]-	373.09750	186.0
[M]+	352.12228	183.6
[M]-	352.12338	183.6

Literature stripe

literature stripe

Patent stripe

patents stripe