CID 3078592

Brn 4257831

Structural Information

Molecular Formula

C₁₃H₁₁N₃O

SMILES

C1CC2=C(C=CC(=C2)C#N)C3=NNC(=O)CC31

InChI

InChI=1S/C13H11N3O/c14-7-8-1-4-11-9(5-8)2-3-10-6-12(17)15-16-13(10)11/h1,4-5,10H,2-3,6H2,(H,15,17)

InChIKey

QLBDZFYFCZJNTM-UHFFFAOYSA-N

Compound name

3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnoline-8-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 225.09021 Da
Monoisotopic Mass: 1.1
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]+	226.09749	157.0
[M+Na]+	248.07943	169.9
[M+NH4]+	243.12403	162.0
[M+K]+	264.05337	159.1
[M-H]-	224.08293	151.5
[M+Na-2H]-	246.06488	158.9
[M]+	225.08966	156.4
[M]-	225.09076	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe