CID 502604

Schembl14027541

Structural Information

Molecular Formula

C₂₀H₂₄O₃

SMILES

CC(CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C3CCCCC3

InChI

InChI=1S/C20H24O3/c1-13(14-7-3-2-4-8-14)11-12-17-18(21)15-9-5-6-10-16(15)19(22)20(17)23/h5-6,9-10,13-14,21H,2-4,7-8,11-12H2,1H3

InChIKey

HYFFHGQOFANPKC-UHFFFAOYSA-N

Compound name

3-(3-cyclohexylbutyl)-4-hydroxynaphthalene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 312.17255 Da
Monoisotopic Mass: 5.2
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]+	313.17983	174.2
[M+Na]+	335.16177	178.7
[M-H]-	311.16527	179.3
[M+NH4]+	330.20637	188.9
[M+K]+	351.13571	173.9
[M+H-H2O]+	295.16981	166.5
[M+HCOO]-	357.17075	188.9
[M+CH3COO]-	371.18640	206.8
[M+Na-2H]-	333.14722	173.9
[M]+	312.17200	170.3
[M]-	312.17310	170.3

Literature stripe

literature stripe

Patent stripe

patents stripe