CID 115529931

Refchem:512683

Structural Information

Molecular Formula

C₉H₁₁N₃O

SMILES

CC1=NC=CC(=N1)C2CC(=O)NC2

InChI

InChI=1S/C9H11N3O/c1-6-10-3-2-8(12-6)7-4-9(13)11-5-7/h2-3,7H,4-5H2,1H3,(H,11,13)

InChIKey

DPIVIABLIWRKFV-UHFFFAOYSA-N

Compound name

4-(2-methylpyrimidin-4-yl)pyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 177.09021 Da
Monoisotopic Mass: -0.3
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]+	178.097486	138.2
[M+Na]+	200.079428	146.6
[M-H]-	176.082934	139.7
[M+NH4]+	195.124033	155.4
[M+K]+	216.053368	143.2
[M+H-H2O]+	160.087470	129.9
[M+HCOO]-	222.088411	157.1
[M+CH3COO]-	236.104061	150.5
[M+Na-2H]-	198.064876	142.2
[M]+	177.08966142	134.6
[M]-	177.09075858	134.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.