CID 13754

Diazoxon

Structural Information

Molecular Formula

C₁₂H₂₁N₂O₄P

SMILES

CCOP(=O)(OCC)OC1=NC(=NC(=C1)C)C(C)C

InChI

InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3

InChIKey

VBLJFQYCTRKKKF-UHFFFAOYSA-N

Compound name

diethyl (6-methyl-2-propan-2-ylpyrimidin-4-yl) phosphate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 69
References: 257
Patents: 288.1239 Da
Monoisotopic Mass: 2.1
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]+	289.131176	168.0
[M+Na]+	311.113118	175.3
[M-H]-	287.116624	167.8
[M+NH4]+	306.157723	181.8
[M+K]+	327.087058	174.9
[M+H-H2O]+	271.121160	157.9
[M+HCOO]-	333.122101	192.4
[M+CH3COO]-	347.137751	203.6
[M+Na-2H]-	309.098566	169.2
[M]+	288.12335142	175.9
[M]-	288.12444858	175.9

Literature stripe

literature stripe

Patent stripe

patents stripe