CID 88280

1,4-benzenedicarboxylic acid, bis(phenylmethyl) ester

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2106
Patents

346.1205 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.127776 182.7
[M+Na]+ 369.109718 187.5
[M-H]- 345.113224 191.6
[M+NH4]+ 364.154323 194.4
[M+K]+ 385.083658 183.6
[M+H-H2O]+ 329.117760 172.5
[M+HCOO]- 391.118701 204.6
[M+CH3COO]- 405.134351 210.0
[M+Na-2H]- 367.095166 185.6
[M]+ 346.11995142 184.7
[M]- 346.12104858 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