CID 7653

Dibenzyl succinate

Structural Information

Molecular Formula

C₁₈H₁₈O₄

SMILES

C1=CC=C(C=C1)COC(=O)CCC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C18H18O4/c19-17(21-13-15-7-3-1-4-8-15)11-12-18(20)22-14-16-9-5-2-6-10-16/h1-10H,11-14H2

InChIKey

ODBOBZHTGBGYCK-UHFFFAOYSA-N

Compound name

dibenzyl butanedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 350
Patents: 298.1205 Da
Monoisotopic Mass: 2.9
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]+	299.12778	170.3
[M+Na]+	321.10972	174.9
[M-H]-	297.11322	176.0
[M+NH4]+	316.15432	184.5
[M+K]+	337.08366	172.2
[M+H-H2O]+	281.11776	161.6
[M+HCOO]-	343.11870	192.5
[M+CH3COO]-	357.13435	200.8
[M+Na-2H]-	319.09517	173.6
[M]+	298.11995	173.5
[M]-	298.12105	173.5

Literature stripe

literature stripe

Patent stripe

patents stripe