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

76
Patents

300.13617 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.143446 170.4
[M+Na]+ 323.125388 176.4
[M-H]- 299.128894 175.5
[M+NH4]+ 318.169993 184.7
[M+K]+ 339.099328 173.1
[M+H-H2O]+ 283.133430 162.3
[M+HCOO]- 345.134371 192.0
[M+CH3COO]- 359.150021 201.3
[M+Na-2H]- 321.110836 173.2
[M]+ 300.13562142 174.1
[M]- 300.13671858 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