CID 111027

Benzeneacetic acid, 1-phenyl-1,2-ethanediyl ester

Structural Information

Molecular Formula
C24H22O4
SMILES
C1=CC=C(C=C1)CC(=O)OCC(C2=CC=CC=C2)OC(=O)CC3=CC=CC=C3
InChI
InChI=1S/C24H22O4/c25-23(16-19-10-4-1-5-11-19)27-18-22(21-14-8-3-9-15-21)28-24(26)17-20-12-6-2-7-13-20/h1-15,22H,16-18H2
InChIKey
LLKYFSIQIWRHPU-UHFFFAOYSA-N
Compound name
[2-phenyl-2-(2-phenylacetyl)oxyethyl] 2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

31
Patents

374.1518 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.159076 191.9
[M+Na]+ 397.141018 194.6
[M-H]- 373.144524 200.1
[M+NH4]+ 392.185623 202.1
[M+K]+ 413.114958 190.7
[M+H-H2O]+ 357.149060 181.4
[M+HCOO]- 419.150001 212.1
[M+CH3COO]- 433.165651 215.5
[M+Na-2H]- 395.126466 193.3
[M]+ 374.15125142 193.6
[M]- 374.15234858 193.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe