CID 134231770

Fema no. 4871

Structural Information

Molecular Formula

C₁₇H₁₈O₅

SMILES

COC1=C(C=CC(=C1)CC(=O)OCCOC2=CC=CC=C2)O

InChI

InChI=1S/C17H18O5/c1-20-16-11-13(7-8-15(16)18)12-17(19)22-10-9-21-14-5-3-2-4-6-14/h2-8,11,18H,9-10,12H2,1H3

InChIKey

JRNKIWUFOHOCTF-UHFFFAOYSA-N

Compound name

2-phenoxyethyl 2-(4-hydroxy-3-methoxyphenyl)acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 13
Patents: 302.11542 Da
Monoisotopic Mass: 3.0
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]+	303.122696	168.6
[M+Na]+	325.104638	174.9
[M-H]-	301.108144	173.8
[M+NH4]+	320.149243	182.6
[M+K]+	341.078578	172.4
[M+H-H2O]+	285.112680	160.4
[M+HCOO]-	347.113621	190.7
[M+CH3COO]-	361.129271	200.4
[M+Na-2H]-	323.090086	172.0
[M]+	302.11487142	173.4
[M]-	302.11596858	173.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe