CID 40321

52333-97-8

Structural Information

Molecular Formula

C₁₃H₇N₃O

SMILES

C1=CC=C(C(=C1)C#N)C2=NC3=C(O2)N=CC=C3

InChI

InChI=1S/C13H7N3O/c14-8-9-4-1-2-5-10(9)12-16-11-6-3-7-15-13(11)17-12/h1-7H

InChIKey

XBXRFKHLHRVQBL-UHFFFAOYSA-N

Compound name

2-([1,3]oxazolo[5,4-b]pyridin-2-yl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 221.05891 Da
Monoisotopic Mass: 2.4
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]+	222.06619	151.1
[M+Na]+	244.04813	166.9
[M+NH4]+	239.09273	156.5
[M+K]+	260.02207	157.6
[M-H]-	220.05163	148.6
[M+Na-2H]-	242.03358	157.4
[M]+	221.05836	152.0
[M]-	221.05946	152.0

Literature stripe

literature stripe

Patent stripe

patents stripe