CID 260178

22272-22-6

Structural Information

Molecular Formula

C₁₃H₁₂ClNO₃

SMILES

COCCNC1=C(C(=O)C2=CC=CC=C2C1=O)Cl

InChI

InChI=1S/C13H12ClNO3/c1-18-7-6-15-11-10(14)12(16)8-4-2-3-5-9(8)13(11)17/h2-5,15H,6-7H2,1H3

InChIKey

IAPJSKHYZZLKBU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 265.05057 Da
Monoisotopic Mass: 2.6
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]+	266.05785	154.4
[M+Na]+	288.03979	164.5
[M-H]-	264.04329	159.3
[M+NH4]+	283.08439	173.2
[M+K]+	304.01373	159.8
[M+H-H2O]+	248.04783	148.9
[M+HCOO]-	310.04877	173.5
[M+CH3COO]-	324.06442	199.0
[M+Na-2H]-	286.02524	159.9
[M]+	265.05002	159.0
[M]-	265.05112	159.0

Literature stripe

literature stripe

Patent stripe

patents stripe