CID 285575

3-chloro-2-(2-methylanilino)-1,4-naphthoquinone

Structural Information

Molecular Formula

C₁₇H₁₂ClNO₂

SMILES

CC1=CC=CC=C1NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl

InChI

InChI=1S/C17H12ClNO2/c1-10-6-2-5-9-13(10)19-15-14(18)16(20)11-7-3-4-8-12(11)17(15)21/h2-9,19H,1H3

InChIKey

YAYFVDVCXXGDPM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 5
Patents: 297.05566 Da
Monoisotopic Mass: 4.4
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]+	298.062936	165.1
[M+Na]+	320.044878	175.8
[M-H]-	296.048384	173.3
[M+NH4]+	315.089483	182.4
[M+K]+	336.018818	169.2
[M+H-H2O]+	280.052920	158.2
[M+HCOO]-	342.053861	184.0
[M+CH3COO]-	356.069511	177.8
[M+Na-2H]-	318.030326	170.0
[M]+	297.05511142	167.6
[M]-	297.05620858	167.6

Literature stripe

literature stripe

Patent stripe

patents stripe