CID 12206232

56062-93-2

Structural Information

Molecular Formula

C₁₁H₈N₂O

SMILES

CN1C2=CC=CC=C2C(=CC1=O)C#N

InChI

InChI=1S/C11H8N2O/c1-13-10-5-3-2-4-9(10)8(7-12)6-11(13)14/h2-6H,1H3

InChIKey

TWZZVKCOABHZHX-UHFFFAOYSA-N

Compound name

1-methyl-2-oxoquinoline-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 184.06366 Da
Monoisotopic Mass: 1.0
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]+	185.07094	138.8
[M+Na]+	207.05288	151.7
[M-H]-	183.05638	141.9
[M+NH4]+	202.09748	156.8
[M+K]+	223.02682	146.4
[M+H-H2O]+	167.06092	125.8
[M+HCOO]-	229.06186	158.0
[M+CH3COO]-	243.07751	195.3
[M+Na-2H]-	205.03833	146.1
[M]+	184.06311	135.1
[M]-	184.06421	135.1

Literature stripe

literature stripe

Patent stripe

patents stripe