CID 14415078

40662-29-1

Structural Information

Molecular Formula

C₁₄H₁₈O₄

SMILES

CC1=C(C(=O)C(=C(C1=O)C)C(C)(C)CC(=O)O)C

InChI

InChI=1S/C14H18O4/c1-7-8(2)13(18)11(9(3)12(7)17)14(4,5)6-10(15)16/h6H2,1-5H3,(H,15,16)

InChIKey

FBAAISUPDBJYDO-UHFFFAOYSA-N

Compound name

3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 74
Patents: 250.12051 Da
Monoisotopic Mass: 1.8
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]+	251.127786	151.6
[M+Na]+	273.109728	160.9
[M-H]-	249.113234	154.8
[M+NH4]+	268.154333	169.2
[M+K]+	289.083668	158.7
[M+H-H2O]+	233.117770	147.2
[M+HCOO]-	295.118711	170.4
[M+CH3COO]-	309.134361	197.2
[M+Na-2H]-	271.095176	152.6
[M]+	250.11996142	154.7
[M]-	250.12105858	154.7

Literature stripe

literature stripe

Patent stripe

patents stripe