CID 220773

Dibenzyl phthalate

Structural Information

Molecular Formula
C22H18O4
SMILES
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C22H18O4/c23-21(25-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)22(24)26-16-18-11-5-2-6-12-18/h1-14H,15-16H2
InChIKey
UCVPKAZCQPRWAY-UHFFFAOYSA-N
Compound name
dibenzyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

24
References

10720
Patents

346.1205 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.12778 182.7
[M+Na]+ 369.10972 187.5
[M-H]- 345.11322 191.6
[M+NH4]+ 364.15432 194.4
[M+K]+ 385.08366 183.6
[M+H-H2O]+ 329.11776 172.5
[M+HCOO]- 391.11870 204.6
[M+CH3COO]- 405.13435 210.0
[M+Na-2H]- 367.09517 185.6
[M]+ 346.11995 184.7
[M]- 346.12105 184.7
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