CID 95848

4-(3-oxobutyl)phenyl butyrate

Structural Information

Molecular Formula

C₁₄H₁₈O₃

SMILES

CCCC(=O)OC1=CC=C(C=C1)CCC(=O)C

InChI

InChI=1S/C14H18O3/c1-3-4-14(16)17-13-9-7-12(8-10-13)6-5-11(2)15/h7-10H,3-6H2,1-2H3

InChIKey

HFHMAFJEDGPVNB-UHFFFAOYSA-N

Compound name

[4-(3-oxobutyl)phenyl] butanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 8
Patents: 234.1256 Da
Monoisotopic Mass: 2.4
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]+	235.132876	153.9
[M+Na]+	257.114818	160.2
[M-H]-	233.118324	157.2
[M+NH4]+	252.159423	171.8
[M+K]+	273.088758	158.4
[M+H-H2O]+	217.122860	147.5
[M+HCOO]-	279.123801	175.9
[M+CH3COO]-	293.139451	192.9
[M+Na-2H]-	255.100266	156.3
[M]+	234.12505142	157.7
[M]-	234.12614858	157.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe