CID 22079

Pirazinon

Structural Information

Molecular Formula

C₁₂H₂₁N₂O₃PS

SMILES

CCCC1=CC(=NC(=N1)C)OP(=S)(OCC)OCC

InChI

InChI=1S/C12H21N2O3PS/c1-5-8-11-9-12(14-10(4)13-11)17-18(19,15-6-2)16-7-3/h9H,5-8H2,1-4H3

InChIKey

AOIYMCGAKDGVHS-UHFFFAOYSA-N

Compound name

diethoxy-(2-methyl-6-propylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 304.10104 Da
Monoisotopic Mass: 3.8
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]+	305.108316	168.9
[M+Na]+	327.090258	176.4
[M-H]-	303.093764	168.7
[M+NH4]+	322.134863	182.8
[M+K]+	343.064198	174.0
[M+H-H2O]+	287.098300	158.7
[M+HCOO]-	349.099241	189.4
[M+CH3COO]-	363.114891	204.3
[M+Na-2H]-	325.075706	168.2
[M]+	304.10049142	177.7
[M]-	304.10158858	177.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe