CID 2398104

1-(3,4-dipropoxyphenyl)ethan-1-one

Structural Information

Molecular Formula

C₁₄H₂₀O₃

SMILES

CCCOC1=C(C=C(C=C1)C(=O)C)OCCC

InChI

InChI=1S/C14H20O3/c1-4-8-16-13-7-6-12(11(3)15)10-14(13)17-9-5-2/h6-7,10H,4-5,8-9H2,1-3H3

InChIKey

NBTJHXNUCAAKDN-UHFFFAOYSA-N

Compound name

1-(3,4-dipropoxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 236.14125 Da
Monoisotopic Mass: 3.6
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]+	237.14853	154.2
[M+Na]+	259.13047	161.3
[M-H]-	235.13397	157.8
[M+NH4]+	254.17507	172.4
[M+K]+	275.10441	159.7
[M+H-H2O]+	219.13851	147.8
[M+HCOO]-	281.13945	177.1
[M+CH3COO]-	295.15510	194.7
[M+Na-2H]-	257.11592	157.2
[M]+	236.14070	159.8
[M]-	236.14180	159.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe