CID 135413516

Pelrinone

Structural Information

Molecular Formula

C₁₂H₁₁N₅O

SMILES

CC1=NC(=C(C(=O)N1)C#N)NCC2=CN=CC=C2

InChI

InChI=1S/C12H11N5O/c1-8-16-11(10(5-13)12(18)17-8)15-7-9-3-2-4-14-6-9/h2-4,6H,7H2,1H3,(H2,15,16,17,18)

InChIKey

NZXHFDXOCVIYLO-UHFFFAOYSA-N

Compound name

2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 12
References: 806
Patents: 241.09636 Da
Monoisotopic Mass: 0.4
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]+	242.10364	154.5
[M+Na]+	264.08558	164.5
[M-H]-	240.08908	154.5
[M+NH4]+	259.13018	165.1
[M+K]+	280.05952	159.0
[M+H-H2O]+	224.09362	138.2
[M+HCOO]-	286.09456	171.2
[M+CH3COO]-	300.11021	203.7
[M+Na-2H]-	262.07103	160.3
[M]+	241.09581	147.9
[M]-	241.09691	147.9

Literature stripe

literature stripe

Patent stripe

patents stripe