CID 380847

Nsc666586

Structural Information

Molecular Formula

C₁₇H₁₈O₄

SMILES

C1=CC=C(C=C1)CCOC(=O)CCC2=CC(=C(C=C2)O)O

InChI

InChI=1S/C17H18O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-6,8,12,18-19H,7,9-11H2

InChIKey

HRJHXJRZYZYNAT-UHFFFAOYSA-N

Compound name

2-phenylethyl 3-(3,4-dihydroxyphenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 20
Patents: 286.1205 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	287.12778	166.1
[M+Na]+	309.10972	172.1
[M-H]-	285.11322	170.0
[M+NH4]+	304.15432	180.2
[M+K]+	325.08366	168.1
[M+H-H2O]+	269.11776	158.5
[M+HCOO]-	331.11870	186.5
[M+CH3COO]-	345.13435	195.9
[M+Na-2H]-	307.09517	169.0
[M]+	286.11995	167.6
[M]-	286.12105	167.6

Literature stripe

literature stripe

Patent stripe

patents stripe