CID 91947

55933-85-2

Structural Information

Molecular Formula

C₈H₁₀N₂O

SMILES

CC1=NC(=NC=C1C(=O)C)C

InChI

InChI=1S/C8H10N2O/c1-5-8(6(2)11)4-9-7(3)10-5/h4H,1-3H3

InChIKey

ULFYOIKCNJOCFW-UHFFFAOYSA-N

Compound name

1-(2,4-dimethylpyrimidin-5-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 32
Patents: 150.07932 Da
Monoisotopic Mass: 0.7
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]+	151.086596	129.3
[M+Na]+	173.068538	139.2
[M-H]-	149.072044	131.0
[M+NH4]+	168.113143	148.5
[M+K]+	189.042478	137.7
[M+H-H2O]+	133.076580	122.7
[M+HCOO]-	195.077521	151.1
[M+CH3COO]-	209.093171	177.9
[M+Na-2H]-	171.053986	135.7
[M]+	150.07877142	130.9
[M]-	150.07986858	130.9

Literature stripe

literature stripe

Patent stripe

patents stripe