CID 114001

6-(butylamino)quinoline-5,8-dione

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₂

SMILES

CCCCNC1=CC(=O)C2=C(C1=O)C=CC=N2

InChI

InChI=1S/C13H14N2O2/c1-2-3-6-14-10-8-11(16)12-9(13(10)17)5-4-7-15-12/h4-5,7-8,14H,2-3,6H2,1H3

InChIKey

IUQRFVREMWMGPS-UHFFFAOYSA-N

Compound name

6-(butylamino)quinoline-5,8-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 230.10553 Da
Monoisotopic Mass: 2.2
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]+	231.112806	149.8
[M+Na]+	253.094748	158.3
[M-H]-	229.098254	153.1
[M+NH4]+	248.139353	167.6
[M+K]+	269.068688	154.5
[M+H-H2O]+	213.102790	142.5
[M+HCOO]-	275.103731	172.0
[M+CH3COO]-	289.119381	194.6
[M+Na-2H]-	251.080196	156.5
[M]+	230.10498142	150.9
[M]-	230.10607858	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.