CID 31108

22272-09-9

Structural Information

Molecular Formula

C₁₅H₁₇ClN₂O₂

SMILES

CN(C)CCCNC1=C(C(=O)C2=CC=CC=C2C1=O)Cl

InChI

InChI=1S/C15H17ClN2O2/c1-18(2)9-5-8-17-13-12(16)14(19)10-6-3-4-7-11(10)15(13)20/h3-4,6-7,17H,5,8-9H2,1-2H3

InChIKey

FLTZGMPLSGEVAO-UHFFFAOYSA-N

Compound name

2-chloro-3-[3-(dimethylamino)propylamino]naphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 292.09787 Da
Monoisotopic Mass: 3.1
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]+	293.105146	165.5
[M+Na]+	315.087088	174.0
[M-H]-	291.090594	171.3
[M+NH4]+	310.131693	183.5
[M+K]+	331.061028	169.6
[M+H-H2O]+	275.095130	159.3
[M+HCOO]-	337.096071	185.2
[M+CH3COO]-	351.111721	211.3
[M+Na-2H]-	313.072536	169.4
[M]+	292.09732142	169.9
[M]-	292.09841858	169.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.