CID 1474325

338412-33-2

Structural Information

Molecular Formula

C₁₂H₉N₃O₂

SMILES

COC1=C(C(=NC=C1)N2C=CC=C2C=O)C#N

InChI

InChI=1S/C12H9N3O2/c1-17-11-4-5-14-12(10(11)7-13)15-6-2-3-9(15)8-16/h2-6,8H,1H3

InChIKey

IKVREFKXPJNUEL-UHFFFAOYSA-N

Compound name

2-(2-formylpyrrol-1-yl)-4-methoxypyridine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 4
Patents: 227.06947 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]+	228.07675	149.9
[M+Na]+	250.05869	162.9
[M+NH4]+	245.10329	153.6
[M+K]+	266.03263	155.1
[M-H]-	226.06219	144.6
[M+Na-2H]-	248.04414	154.5
[M]+	227.06892	149.3
[M]-	227.07002	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe