CID 118456505

Fema no. 4826

Structural Information

Molecular Formula
C18H20O4
SMILES
COC1=C(C=CC(=C1)CC(=O)OCCCC2=CC=CC=C2)O
InChI
InChI=1S/C18H20O4/c1-21-17-12-15(9-10-16(17)19)13-18(20)22-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,19H,5,8,11,13H2,1H3
InChIKey
XCAJPVHAKFDCQH-UHFFFAOYSA-N
Compound name
3-phenylpropyl 2-(4-hydroxy-3-methoxyphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

300.13617 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.14345 171.0
[M+Na]+ 323.12539 184.2
[M+NH4]+ 318.16999 178.0
[M+K]+ 339.09933 177.0
[M-H]- 299.12889 174.1
[M+Na-2H]- 321.11084 178.4
[M]+ 300.13562 173.7
[M]- 300.13672 173.7
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