CID 59317407

1071466-57-3

Structural Information

Molecular Formula
C20H22O4
SMILES
CCC(=O)OC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OC(=O)C
InChI
InChI=1S/C20H22O4/c1-5-19(22)24-18-12-8-16(9-13-18)20(3,4)15-6-10-17(11-7-15)23-14(2)21/h6-13H,5H2,1-4H3
InChIKey
VWMUCEDXVAQLNS-UHFFFAOYSA-N
Compound name
[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

326.1518 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.15908 177.0
[M+Na]+ 349.14102 183.1
[M-H]- 325.14452 183.7
[M+NH4]+ 344.18562 191.0
[M+K]+ 365.11496 180.8
[M+H-H2O]+ 309.14906 169.2
[M+HCOO]- 371.15000 197.1
[M+CH3COO]- 385.16565 209.6
[M+Na-2H]- 347.12647 179.1
[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

No literature data available for this compound.

Patent stripe

patents stripe