CID 66741

Diethyl terephthaloylbisacetate

Structural Information

Molecular Formula

C₁₆H₁₈O₆

SMILES

CCOC(=O)CC(=O)C1=CC=C(C=C1)C(=O)CC(=O)OCC

InChI

InChI=1S/C16H18O6/c1-3-21-15(19)9-13(17)11-5-7-12(8-6-11)14(18)10-16(20)22-4-2/h5-8H,3-4,9-10H2,1-2H3

InChIKey

OQMWAQGCEOMWNZ-UHFFFAOYSA-N

Compound name

ethyl 3-[4-(3-ethoxy-3-oxopropanoyl)phenyl]-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
Patents: 306.11035 Da
Monoisotopic Mass: 1.9
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]+	307.11763	168.2
[M+Na]+	329.09957	173.3
[M-H]-	305.10307	171.2
[M+NH4]+	324.14417	182.5
[M+K]+	345.07351	172.8
[M+H-H2O]+	289.10761	161.1
[M+HCOO]-	351.10855	188.6
[M+CH3COO]-	365.12420	204.5
[M+Na-2H]-	327.08502	167.5
[M]+	306.10980	174.3
[M]-	306.11090	174.3

Literature stripe

literature stripe

Patent stripe

patents stripe