CID 404447

Nsc720653

Structural Information

Molecular Formula

C₁₃H₈N₂O₂

SMILES

CC1=CC(=O)N2C3=CC=CC=C3OC2=C1C#N

InChI

InChI=1S/C13H8N2O2/c1-8-6-12(16)15-10-4-2-3-5-11(10)17-13(15)9(8)7-14/h2-6H,1H3

InChIKey

UXLYWLCLRJZAAD-UHFFFAOYSA-N

Compound name

3-methyl-1-oxopyrido[2,1-b][1,3]benzoxazole-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 224.05858 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]+	225.06586	149.0
[M+Na]+	247.04780	164.5
[M-H]-	223.05130	153.6
[M+NH4]+	242.09240	167.0
[M+K]+	263.02174	158.1
[M+H-H2O]+	207.05584	135.9
[M+HCOO]-	269.05678	168.5
[M+CH3COO]-	283.07243	162.0
[M+Na-2H]-	245.03325	156.1
[M]+	224.05803	148.9
[M]-	224.05913	148.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.