CID 71825

Parvaquone

Structural Information

Molecular Formula

C₁₆H₁₆O₃

SMILES

C1CCC(CC1)C2=C(C3=CC=CC=C3C(=O)C2=O)O

InChI

InChI=1S/C16H16O3/c17-14-11-8-4-5-9-12(11)15(18)16(19)13(14)10-6-2-1-3-7-10/h4-5,8-10,17H,1-3,6-7H2

InChIKey

XBGHCDVBZZNDBY-UHFFFAOYSA-N

Compound name

3-cyclohexyl-4-hydroxynaphthalene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 36
References: 215
Patents: 256.10995 Da
Monoisotopic Mass: 3.4
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]+	257.11723	156.1
[M+Na]+	279.09917	162.8
[M-H]-	255.10267	162.0
[M+NH4]+	274.14377	173.3
[M+K]+	295.07311	158.3
[M+H-H2O]+	239.10721	149.0
[M+HCOO]-	301.10815	173.2
[M+CH3COO]-	315.12380	194.0
[M+Na-2H]-	277.08462	159.1
[M]+	256.10940	151.5
[M]-	256.11050	151.5

Literature stripe

literature stripe

Patent stripe

patents stripe