CID 3082405

34927-45-2

Structural Information

Molecular Formula

C₁₆H₁₆O₄

SMILES

CC1=C(C(=O)C2=CC=CC=C2C1=O)CCC(C)C(=O)O

InChI

InChI=1S/C16H16O4/c1-9(16(19)20)7-8-11-10(2)14(17)12-5-3-4-6-13(12)15(11)18/h3-6,9H,7-8H2,1-2H3,(H,19,20)

InChIKey

ALLYVKRLOHDVKI-UHFFFAOYSA-N

Compound name

2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 19
Patents: 272.10486 Da
Monoisotopic Mass: 2.5
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]+	273.112136	158.8
[M+Na]+	295.094078	166.8
[M-H]-	271.097584	162.2
[M+NH4]+	290.138683	175.8
[M+K]+	311.068018	163.5
[M+H-H2O]+	255.102120	152.9
[M+HCOO]-	317.103061	177.3
[M+CH3COO]-	331.118711	200.0
[M+Na-2H]-	293.079526	160.2
[M]+	272.10431142	160.7
[M]-	272.10540858	160.7

Literature stripe

literature stripe

Patent stripe

patents stripe