CID 21448

5350-26-5

Structural Information

Molecular Formula

C₁₂H₁₀ClNO₂

SMILES

CN(C)C1=C(C(=O)C2=CC=CC=C2C1=O)Cl

InChI

InChI=1S/C12H10ClNO2/c1-14(2)10-9(13)11(15)7-5-3-4-6-8(7)12(10)16/h3-6H,1-2H3

InChIKey

QSLFQVQZSKRPHS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 30
Patents: 235.04001 Da
Monoisotopic Mass: 2.9
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]+	236.04729	146.2
[M+Na]+	258.02923	157.1
[M-H]-	234.03273	152.9
[M+NH4]+	253.07383	167.1
[M+K]+	274.00317	153.3
[M+H-H2O]+	218.03727	141.1
[M+HCOO]-	280.03821	166.0
[M+CH3COO]-	294.05386	197.2
[M+Na-2H]-	256.01468	151.5
[M]+	235.03946	150.3
[M]-	235.04056	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe