CID 487113

Chembl316984

Structural Information

Molecular Formula

C₁₇H₁₇ClO₂

SMILES

C1CCCC(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)Cl

InChI

InChI=1S/C17H17ClO2/c18-15-14(11-7-3-1-2-4-8-11)16(19)12-9-5-6-10-13(12)17(15)20/h5-6,9-11H,1-4,7-8H2

InChIKey

OUIXDGDNNMLOHM-UHFFFAOYSA-N

Compound name

2-chloro-3-cycloheptylnaphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 288.0917 Da
Monoisotopic Mass: 5.6
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]+	289.09898	162.9
[M+Na]+	311.08092	169.8
[M-H]-	287.08442	170.6
[M+NH4]+	306.12552	179.6
[M+K]+	327.05486	168.3
[M+H-H2O]+	271.08896	157.5
[M+HCOO]-	333.08990	176.4
[M+CH3COO]-	347.10555	173.9
[M+Na-2H]-	309.06637	165.0
[M]+	288.09115	158.3
[M]-	288.09225	158.3

Literature stripe

literature stripe

Patent stripe

patents stripe