CID 5273942

Schembl8359260

Structural Information

Molecular Formula

C₁₀H₈N₂O₂

SMILES

CC(=O)C1=NC(=NC=C1C#C)C(=O)C

InChI

InChI=1S/C10H8N2O2/c1-4-8-5-11-10(7(3)14)12-9(8)6(2)13/h1,5H,2-3H3

InChIKey

DGNZXKGMYHCTQT-UHFFFAOYSA-N

Compound name

1-(2-acetyl-5-ethynylpyrimidin-4-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 188.05858 Da
Monoisotopic Mass: 0.5
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]+	189.06586	137.2
[M+Na]+	211.04780	147.8
[M-H]-	187.05130	136.8
[M+NH4]+	206.09240	152.1
[M+K]+	227.02174	145.0
[M+H-H2O]+	171.05584	123.9
[M+HCOO]-	233.05678	152.0
[M+CH3COO]-	247.07243	192.2
[M+Na-2H]-	209.03325	140.3
[M]+	188.05803	133.0
[M]-	188.05913	133.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe