CID 75561

Dibenzyl adipate

Structural Information

Molecular Formula
C20H22O4
SMILES
C1=CC=C(C=C1)COC(=O)CCCCC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C20H22O4/c21-19(23-15-17-9-3-1-4-10-17)13-7-8-14-20(22)24-16-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2
InChIKey
AEUORZZHALJMBM-UHFFFAOYSA-N
Compound name
dibenzyl hexanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

295
Patents

326.1518 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.15908 179.0
[M+Na]+ 349.14102 191.3
[M+NH4]+ 344.18562 185.6
[M+K]+ 365.11496 183.6
[M-H]- 325.14452 182.0
[M+Na-2H]- 347.12647 186.4
[M]+ 326.15125 181.5
[M]- 326.15235 181.5
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