CID 81987

7474-90-0

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

C1CCC2=C(C1)C(=O)C=CC2=O

InChI

InChI=1S/C10H10O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h5-6H,1-4H2

InChIKey

WCZNBMOJQCIGIN-UHFFFAOYSA-N

Compound name

5,6,7,8-tetrahydronaphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 69
Patents: 162.06808 Da
Monoisotopic Mass: 1.4
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]+	163.07536	129.9
[M+Na]+	185.05730	137.7
[M-H]-	161.06080	134.3
[M+NH4]+	180.10190	151.8
[M+K]+	201.03124	135.3
[M+H-H2O]+	145.06534	124.5
[M+HCOO]-	207.06628	150.6
[M+CH3COO]-	221.08193	177.4
[M+Na-2H]-	183.04275	136.7
[M]+	162.06753	126.9
[M]-	162.06863	126.9

Literature stripe

literature stripe

Patent stripe

patents stripe