CID 52592

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

Structural Information

Molecular Formula

C₁₅H₁₆ClNO₂

SMILES

CC(C)CCNC1=C(C(=O)C2=CC=CC=C2C1=O)Cl

InChI

InChI=1S/C15H16ClNO2/c1-9(2)7-8-17-13-12(16)14(18)10-5-3-4-6-11(10)15(13)19/h3-6,9,17H,7-8H2,1-2H3

InChIKey

MSFVNXVDTMJAMH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 277.08694 Da
Monoisotopic Mass: 4.4
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]+	278.094216	160.9
[M+Na]+	300.076158	170.0
[M-H]-	276.079664	165.6
[M+NH4]+	295.120763	179.3
[M+K]+	316.050098	164.7
[M+H-H2O]+	260.084200	155.5
[M+HCOO]-	322.085141	178.2
[M+CH3COO]-	336.100791	203.8
[M+Na-2H]-	298.061606	164.1
[M]+	277.08639142	164.2
[M]-	277.08748858	164.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.