CID 71818

Menbutone

Structural Information

Molecular Formula

C₁₅H₁₄O₄

SMILES

COC1=CC=C(C2=CC=CC=C21)C(=O)CCC(=O)O

InChI

InChI=1S/C15H14O4/c1-19-14-8-6-11(13(16)7-9-15(17)18)10-4-2-3-5-12(10)14/h2-6,8H,7,9H2,1H3,(H,17,18)

InChIKey

FHGJSJFIQNQBCK-UHFFFAOYSA-N

Compound name

4-(4-methoxynaphthalen-1-yl)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 265
Patents: 258.0892 Da
Monoisotopic Mass: 2.3
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]+	259.09648	156.5
[M+Na]+	281.07842	168.9
[M+NH4]+	276.12302	163.6
[M+K]+	297.05236	163.2
[M-H]-	257.08192	157.6
[M+Na-2H]-	279.06387	161.5
[M]+	258.08865	158.4
[M]-	258.08975	158.4

Literature stripe

literature stripe

Patent stripe

patents stripe