CID 4174

Metyrapone

Structural Information

Molecular Formula

C₁₄H₁₄N₂O

SMILES

CC(C)(C1=CN=CC=C1)C(=O)C2=CN=CC=C2

InChI

InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3

InChIKey

FJLBFSROUSIWMA-UHFFFAOYSA-N

Compound name

2-methyl-1,2-dipyridin-3-ylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 3760
References: 3885
Patents: 226.11061 Da
Monoisotopic Mass: 2.0
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]+	227.11789	151.5
[M+Na]+	249.09983	158.5
[M-H]-	225.10333	155.3
[M+NH4]+	244.14443	166.4
[M+K]+	265.07377	155.0
[M+H-H2O]+	209.10787	142.8
[M+HCOO]-	271.10881	171.0
[M+CH3COO]-	285.12446	189.8
[M+Na-2H]-	247.08528	159.2
[M]+	226.11006	151.1
[M]-	226.11116	151.1

Literature stripe

literature stripe

Patent stripe

patents stripe