CID 112650

63449-52-5

Structural Information

Molecular Formula
C18H16O4
SMILES
CC(=O)OC1=CC=C(C=C1)C=CC2=CC=C(C=C2)OC(=O)C
InChI
InChI=1S/C18H16O4/c1-13(19)21-17-9-5-15(6-10-17)3-4-16-7-11-18(12-8-16)22-14(2)20/h3-12H,1-2H3
InChIKey
PJNPBRIHJXMRDS-UHFFFAOYSA-N
Compound name
[4-[2-(4-acetyloxyphenyl)ethenyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

296.10486 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.11214 167.7
[M+Na]+ 319.09408 174.6
[M-H]- 295.09758 174.4
[M+NH4]+ 314.13868 182.7
[M+K]+ 335.06802 171.5
[M+H-H2O]+ 279.10212 159.7
[M+HCOO]- 341.10306 190.2
[M+CH3COO]- 355.11871 201.8
[M+Na-2H]- 317.07953 169.8
[M]+ 296.10431 171.1
[M]- 296.10541 171.1
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