CID 84754

Dibenzyl malonate

Structural Information

Molecular Formula
C17H16O4
SMILES
C1=CC=C(C=C1)COC(=O)CC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C17H16O4/c18-16(20-12-14-7-3-1-4-8-14)11-17(19)21-13-15-9-5-2-6-10-15/h1-10H,11-13H2
InChIKey
RYFCSKVXWRJEOB-UHFFFAOYSA-N
Compound name
dibenzyl propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

1857
Patents

284.10486 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.11214 165.6
[M+Na]+ 307.09408 178.4
[M+NH4]+ 302.13868 172.6
[M+K]+ 323.06802 171.5
[M-H]- 283.09758 168.7
[M+Na-2H]- 305.07953 173.8
[M]+ 284.10431 168.2
[M]- 284.10541 168.2
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

patents stripe