CID 3044362

Brn 5344816

Structural Information

Molecular Formula

C₁₃H₁₀N₂O₃

SMILES

CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C#N

InChI

InChI=1S/C13H10N2O3/c1-2-15-6-8(5-14)13(16)9-3-11-12(4-10(9)15)18-7-17-11/h3-4,6H,2,7H2,1H3

InChIKey

OGNJFHAIQLFVMT-UHFFFAOYSA-N

Compound name

5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 242.06914 Da
Monoisotopic Mass: 1.8
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]+	243.076416	149.5
[M+Na]+	265.058358	163.3
[M-H]-	241.061864	154.0
[M+NH4]+	260.102963	165.6
[M+K]+	281.032298	158.8
[M+H-H2O]+	225.066400	136.5
[M+HCOO]-	287.067341	165.9
[M+CH3COO]-	301.082991	161.8
[M+Na-2H]-	263.043806	156.0
[M]+	242.06859142	148.8
[M]-	242.06968858	148.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.