CID 22655

4a,5,8,8a-tetrahydro-1,4-naphthoquinone

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

C1C=CCC2C1C(=O)C=CC2=O

InChI

InChI=1S/C10H10O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-2,5-8H,3-4H2

InChIKey

RLUZSEVUJQNQNV-UHFFFAOYSA-N

Compound name

4a,5,8,8a-tetrahydronaphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 162.06808 Da
Monoisotopic Mass: 0.9
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]+	163.075356	129.9
[M+Na]+	185.057298	137.7
[M-H]-	161.060804	134.3
[M+NH4]+	180.101903	151.8
[M+K]+	201.031238	135.3
[M+H-H2O]+	145.065340	124.5
[M+HCOO]-	207.066281	150.6
[M+CH3COO]-	221.081931	177.4
[M+Na-2H]-	183.042746	136.7
[M]+	162.06753142	126.9
[M]-	162.06862858	126.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe