CID 161210

Metyrapol

Structural Information

Molecular Formula

C₁₄H₁₆N₂O

SMILES

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

InChI

InChI=1S/C14H16N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10,13,17H,1-2H3

InChIKey

DDFNHFXLQJLFSX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 18
References: 49
Patents: 228.12627 Da
Monoisotopic Mass: 1.8
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]+	229.13355	153.0
[M+Na]+	251.11549	159.3
[M-H]-	227.11899	155.4
[M+NH4]+	246.16009	167.2
[M+K]+	267.08943	155.5
[M+H-H2O]+	211.12353	144.6
[M+HCOO]-	273.12447	170.8
[M+CH3COO]-	287.14012	188.0
[M+Na-2H]-	249.10094	160.3
[M]+	228.12572	151.5
[M]-	228.12682	151.5

Literature stripe

literature stripe

Patent stripe

patents stripe