CID 948592

84349-14-4

Structural Information

Molecular Formula

C₁₆H₁₆ClNO₂

SMILES

C1CCC(CC1)NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl

InChI

InChI=1S/C16H16ClNO2/c17-13-14(18-10-6-2-1-3-7-10)16(20)12-9-5-4-8-11(12)15(13)19/h4-5,8-10,18H,1-3,6-7H2

InChIKey

AVJLACWTIMBBBX-UHFFFAOYSA-N

Compound name

2-chloro-3-(cyclohexylamino)naphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 289.08694 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]+	290.09422	164.1
[M+Na]+	312.07616	171.2
[M-H]-	288.07966	170.9
[M+NH4]+	307.12076	181.2
[M+K]+	328.05010	165.2
[M+H-H2O]+	272.08420	157.2
[M+HCOO]-	334.08514	179.0
[M+CH3COO]-	348.10079	202.9
[M+Na-2H]-	310.06161	167.3
[M]+	289.08639	161.5
[M]-	289.08749	161.5

Literature stripe

literature stripe

Patent stripe

patents stripe