CID 16205511

Schembl9306496

Structural Information

Molecular Formula

C₁₄H₁₈O₃

SMILES

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

InChI

InChI=1S/C14H18O3/c1-4-6-11-8-9-12(13(10-11)16-3)17-14(15)7-5-2/h4,6,8-10H,5,7H2,1-3H3/b6-4+

InChIKey

UQDXHGCJJZLNMJ-GQCTYLIASA-N

Compound name

[2-methoxy-4-[(E)-prop-1-enyl]phenyl] butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 234.1256 Da
Monoisotopic Mass: 3.5
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	153.1
[M+Na]+	257.114818	160.6
[M-H]-	233.118324	156.7
[M+NH4]+	252.159423	171.5
[M+K]+	273.088758	158.5
[M+H-H2O]+	217.122860	146.8
[M+HCOO]-	279.123801	176.1
[M+CH3COO]-	293.139451	192.5
[M+Na-2H]-	255.100266	156.1
[M]+	234.12505142	157.8
[M]-	234.12614858	157.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.