CID 260184

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

Structural Information

Molecular Formula

C₁₃H₁₂ClNO₂

SMILES

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

InChI

InChI=1S/C13H12ClNO2/c1-2-7-15-11-10(14)12(16)8-5-3-4-6-9(8)13(11)17/h3-6,15H,2,7H2,1H3

InChIKey

XRAWTFQHXJQAGX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 249.05565 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]+	250.06293	151.7
[M+Na]+	272.04487	161.9
[M-H]-	248.04837	156.6
[M+NH4]+	267.08947	171.3
[M+K]+	288.01881	156.6
[M+H-H2O]+	232.05291	146.5
[M+HCOO]-	294.05385	170.6
[M+CH3COO]-	308.06950	196.9
[M+Na-2H]-	270.03032	157.1
[M]+	249.05510	154.8
[M]-	249.05620	154.8

Literature stripe

literature stripe

Patent stripe

patents stripe