CID 2817459

64505-54-0

Structural Information

Molecular Formula

C₁₇H₁₂ClNO₂

SMILES

CC1=CC(=CC=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl

InChI

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

InChIKey

AWIDGFZLQOKIHU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
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