CID 53427613

Schembl2767817

Structural Information

Molecular Formula

C₁₄H₁₈O₃

SMILES

CCC=CCCOC(=O)C1=CC=C(C=C1)OC

InChI

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

InChIKey

ZGOSWPQISOWVCN-UHFFFAOYSA-N

Compound name

hex-3-enyl 4-methoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 234.1256 Da
Monoisotopic Mass: 3.9
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	154.0
[M+Na]+	257.114818	160.7
[M-H]-	233.118324	157.3
[M+NH4]+	252.159423	172.1
[M+K]+	273.088758	158.4
[M+H-H2O]+	217.122860	147.5
[M+HCOO]-	279.123801	177.1
[M+CH3COO]-	293.139451	191.3
[M+Na-2H]-	255.100266	157.7
[M]+	234.12505142	158.3
[M]-	234.12614858	158.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.