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
2
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 170.4
[M+Na]+ 323.12539 176.4
[M-H]- 299.12889 175.5
[M+NH4]+ 318.16999 184.7
[M+K]+ 339.09933 173.1
[M+H-H2O]+ 283.13343 162.3
[M+HCOO]- 345.13437 192.0
[M+CH3COO]- 359.15002 201.3
[M+Na-2H]- 321.11084 173.2
[M]+ 300.13562 174.1
[M]- 300.13672 174.1
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