CID 41258

54963-84-7

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

C1CC(=O)C2CC=CCC2C1=O

InChI

InChI=1S/C10H12O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-2,7-8H,3-6H2

InChIKey

NMUVKWGLYGWFCC-UHFFFAOYSA-N

Compound name

2,3,4a,5,8,8a-hexahydronaphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 164.08372 Da
Monoisotopic Mass: 0.6
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]+	165.09100	133.6
[M+Na]+	187.07294	145.6
[M+NH4]+	182.11754	143.2
[M+K]+	203.04688	138.8
[M-H]-	163.07644	136.1
[M+Na-2H]-	185.05839	138.6
[M]+	164.08317	135.8
[M]-	164.08427	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe