CID 16205183

4-allyl-2-methoxyphenyl butyrate

Structural Information

Molecular Formula

C₁₄H₁₈O₃

SMILES

CCCC(=O)OC1=C(C=C(C=C1)CC=C)OC

InChI

InChI=1S/C14H18O3/c1-4-6-11-8-9-12(13(10-11)16-3)17-14(15)7-5-2/h4,8-10H,1,5-7H2,2-3H3

InChIKey

DVYYXRMJMMFFJQ-UHFFFAOYSA-N

Compound name

(2-methoxy-4-prop-2-enylphenyl) butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 234.1256 Da
Monoisotopic Mass: 3.1
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]+	235.132876	152.8
[M+Na]+	257.114818	160.3
[M-H]-	233.118324	156.4
[M+NH4]+	252.159423	171.1
[M+K]+	273.088758	158.1
[M+H-H2O]+	217.122860	146.6
[M+HCOO]-	279.123801	175.9
[M+CH3COO]-	293.139451	193.2
[M+Na-2H]-	255.100266	155.9
[M]+	234.12505142	157.6
[M]-	234.12614858	157.6

Literature stripe

literature stripe

Patent stripe

patents stripe