CID 451424

113387-45-4

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₃

SMILES

CCCCOC1=CC(=O)C2=C(C1=O)C(=NC=C2)C#N

InChI

InChI=1S/C14H12N2O3/c1-2-3-6-19-12-7-11(17)9-4-5-16-10(8-15)13(9)14(12)18/h4-5,7H,2-3,6H2,1H3

InChIKey

UOTJKEJUBMASCI-UHFFFAOYSA-N

Compound name

7-butoxy-5,8-dioxoisoquinoline-1-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 256.08478 Da
Monoisotopic Mass: 1.9
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]+	257.092056	154.9
[M+Na]+	279.073998	166.5
[M-H]-	255.077504	157.6
[M+NH4]+	274.118603	170.2
[M+K]+	295.047938	161.4
[M+H-H2O]+	239.082040	141.4
[M+HCOO]-	301.082981	172.4
[M+CH3COO]-	315.098631	207.8
[M+Na-2H]-	277.059446	159.6
[M]+	256.08423142	153.2
[M]-	256.08532858	153.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.