CID 5052563

64505-78-8

Structural Information

Molecular Formula

C₁₈H₁₄ClNO₂

SMILES

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

InChI

InChI=1S/C18H14ClNO2/c1-10-7-8-12(9-11(10)2)20-16-15(19)17(21)13-5-3-4-6-14(13)18(16)22/h3-9,20H,1-2H3

InChIKey

JVEZZWGCCORJLP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 311.07132 Da
Monoisotopic Mass: 4.8
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]+	312.078596	169.7
[M+Na]+	334.060538	180.9
[M-H]-	310.064044	178.2
[M+NH4]+	329.105143	186.8
[M+K]+	350.034478	174.2
[M+H-H2O]+	294.068580	162.8
[M+HCOO]-	356.069521	188.3
[M+CH3COO]-	370.085171	210.3
[M+Na-2H]-	332.045986	173.4
[M]+	311.07077142	173.0
[M]-	311.07186858	173.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.