CID 21289

Pyrimitate

Structural Information

Molecular Formula

C₁₁H₂₀N₃O₃PS

SMILES

CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)N(C)C

InChI

InChI=1S/C11H20N3O3PS/c1-6-15-18(19,16-7-2)17-10-8-9(3)12-11(13-10)14(4)5/h8H,6-7H2,1-5H3

InChIKey

MLDVVJZNWASRQL-UHFFFAOYSA-N

Compound name

4-diethoxyphosphinothioyloxy-N,N,6-trimethylpyrimidin-2-amine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 6624
Patents: 305.0963 Da
Monoisotopic Mass: 4.1
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]+	306.103576	167.3
[M+Na]+	328.085518	174.3
[M-H]-	304.089024	168.7
[M+NH4]+	323.130123	181.3
[M+K]+	344.059458	173.4
[M+H-H2O]+	288.093560	156.7
[M+HCOO]-	350.094501	189.5
[M+CH3COO]-	364.110151	209.6
[M+Na-2H]-	326.070966	167.1
[M]+	305.09575142	176.1
[M]-	305.09684858	176.1

Literature stripe

literature stripe

Patent stripe

patents stripe