CID 55244

2-chloro-3-propoxy-1,4-naphthoquinone

Structural Information

Molecular Formula

C₁₃H₁₁ClO₃

SMILES

CCCOC1=C(C(=O)C2=CC=CC=C2C1=O)Cl

InChI

InChI=1S/C13H11ClO3/c1-2-7-17-13-10(14)11(15)8-5-3-4-6-9(8)12(13)16/h3-6H,2,7H2,1H3

InChIKey

LHRLRJXHMDGYQJ-UHFFFAOYSA-N

Compound name

2-chloro-3-propoxynaphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 250.03967 Da
Monoisotopic Mass: 3.6
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]+	251.04695	149.5
[M+Na]+	273.02889	160.6
[M-H]-	249.03239	154.7
[M+NH4]+	268.07349	169.4
[M+K]+	289.00283	155.9
[M+H-H2O]+	233.03693	144.5
[M+HCOO]-	295.03787	167.7
[M+CH3COO]-	309.05352	194.0
[M+Na-2H]-	271.01434	154.8
[M]+	250.03912	154.9
[M]-	250.04022	154.9

Literature stripe

literature stripe

Patent stripe

patents stripe