CID 99368

Dibenzyl sulfite

Structural Information

Molecular Formula

C₁₄H₁₄O₃S

SMILES

C1=CC=C(C=C1)COS(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C14H14O3S/c15-18(16-11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2

InChIKey

LLVIFIUGSRBJJD-UHFFFAOYSA-N

Compound name

dibenzyl sulfite

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 128
Patents: 262.06638 Da
Monoisotopic Mass: 3.2
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]+	263.073656	157.0
[M+Na]+	285.055598	163.7
[M-H]-	261.059104	163.5
[M+NH4]+	280.100203	173.6
[M+K]+	301.029538	160.3
[M+H-H2O]+	245.063640	149.3
[M+HCOO]-	307.064581	176.1
[M+CH3COO]-	321.080231	192.0
[M+Na-2H]-	283.041046	160.9
[M]+	262.06583142	161.2
[M]-	262.06692858	161.2

Literature stripe

literature stripe

Patent stripe

patents stripe