CID 590963

4,4'-dimethylenebis(methyl benzoate)

Structural Information

Molecular Formula

C₁₈H₁₈O₄

SMILES

COC(=O)C1=CC=C(C=C1)CCC2=CC=C(C=C2)C(=O)OC

InChI

InChI=1S/C18H18O4/c1-21-17(19)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)18(20)22-2/h5-12H,3-4H2,1-2H3

InChIKey

VCKIQSATAZPKJV-UHFFFAOYSA-N

Compound name

methyl 4-[2-(4-methoxycarbonylphenyl)ethyl]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 49
Patents: 298.1205 Da
Monoisotopic Mass: 4.5
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]+	299.127776	168.9
[M+Na]+	321.109718	175.4
[M-H]-	297.113224	175.5
[M+NH4]+	316.154323	183.8
[M+K]+	337.083658	172.9
[M+H-H2O]+	281.117760	160.8
[M+HCOO]-	343.118701	191.2
[M+CH3COO]-	357.134351	203.2
[M+Na-2H]-	319.095166	171.0
[M]+	298.11995142	173.1
[M]-	298.12104858	173.1

Literature stripe

literature stripe

Patent stripe

patents stripe