CID 144778

76487-56-4

Structural Information

Molecular Formula

C₁₈H₁₈O₄

SMILES

COC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)OCCC=C

InChI

InChI=1S/C18H18O4/c1-3-4-13-21-16-7-5-14(6-8-16)18(19)22-17-11-9-15(20-2)10-12-17/h3,5-12H,1,4,13H2,2H3

InChIKey

CXPLNUIZUUBDCU-UHFFFAOYSA-N

Compound name

(4-methoxyphenyl) 4-but-3-enoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 298.1205 Da
Monoisotopic Mass: 4.4
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]+	299.127776	168.8
[M+Na]+	321.109718	175.5
[M-H]-	297.113224	175.3
[M+NH4]+	316.154323	183.7
[M+K]+	337.083658	172.4
[M+H-H2O]+	281.117760	160.4
[M+HCOO]-	343.118701	192.0
[M+CH3COO]-	357.134351	203.0
[M+Na-2H]-	319.095166	172.1
[M]+	298.11995142	173.6
[M]-	298.12104858	173.6

Literature stripe

literature stripe

Patent stripe

patents stripe