CID 59317436

Mfcd22380705

Structural Information

Molecular Formula
C18H18O4
SMILES
CCC(=O)OC1=CC=C(C=C1)CC2=CC=C(C=C2)OC(=O)C
InChI
InChI=1S/C18H18O4/c1-3-18(20)22-17-10-6-15(7-11-17)12-14-4-8-16(9-5-14)21-13(2)19/h4-11H,3,12H2,1-2H3
InChIKey
JARUUDOWTQBKKU-UHFFFAOYSA-N
Compound name
[4-[(4-acetyloxyphenyl)methyl]phenyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

298.1205 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12778 168.9
[M+Na]+ 321.10972 175.4
[M-H]- 297.11322 175.5
[M+NH4]+ 316.15432 183.8
[M+K]+ 337.08366 172.9
[M+H-H2O]+ 281.11776 160.8
[M+HCOO]- 343.11870 191.2
[M+CH3COO]- 357.13435 203.2
[M+Na-2H]- 319.09517 171.0
[M]+ 298.11995 173.1
[M]- 298.12105 173.1
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