CID 4437317

Methyl 4-dodecylbenzoylacetate

Structural Information

Molecular Formula

C₂₂H₃₄O₃

SMILES

CCCCCCCCCCCCC1=CC=C(C=C1)C(=O)CC(=O)OC

InChI

InChI=1S/C22H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-19-14-16-20(17-15-19)21(23)18-22(24)25-2/h14-17H,3-13,18H2,1-2H3

InChIKey

XTHNTLJOQDIBRV-UHFFFAOYSA-N

Compound name

methyl 3-(4-dodecylphenyl)-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 19
Patents: 346.2508 Da
Monoisotopic Mass: 7.8
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]+	347.25808	191.2
[M+Na]+	369.24002	193.9
[M-H]-	345.24352	192.8
[M+NH4]+	364.28462	204.4
[M+K]+	385.21396	190.2
[M+H-H2O]+	329.24806	183.0
[M+HCOO]-	391.24900	210.4
[M+CH3COO]-	405.26465	216.7
[M+Na-2H]-	367.22547	189.1
[M]+	346.25025	197.8
[M]-	346.25135	197.8

Literature stripe

literature stripe

Patent stripe

patents stripe