CID 32141

Nd8uuh89mg

Structural Information

Molecular Formula

C₁₇H₁₉NO₂

SMILES

C1CCC(CC1)CNC2=CC(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C17H19NO2/c19-16-10-15(18-11-12-6-2-1-3-7-12)17(20)14-9-5-4-8-13(14)16/h4-5,8-10,12,18H,1-3,6-7,11H2

InChIKey

APKLSLPCCKQFQY-UHFFFAOYSA-N

Compound name

2-(cyclohexylmethylamino)naphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 269.14157 Da
Monoisotopic Mass: 4.3
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]+	270.14885	160.7
[M+Na]+	292.13079	165.6
[M-H]-	268.13429	167.1
[M+NH4]+	287.17539	177.4
[M+K]+	308.10473	161.0
[M+H-H2O]+	252.13883	152.6
[M+HCOO]-	314.13977	179.8
[M+CH3COO]-	328.15542	201.0
[M+Na-2H]-	290.11624	164.6
[M]+	269.14102	155.6
[M]-	269.14212	155.6

Literature stripe

literature stripe

Patent stripe

patents stripe