CID 7925

Pyrazoxone

Structural Information

Molecular Formula

C₈H₁₅N₂O₄P

SMILES

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

InChI

InChI=1S/C8H15N2O4P/c1-4-12-15(11,13-5-2)14-8-6-7(3)9-10-8/h6H,4-5H2,1-3H3,(H,9,10)

InChIKey

CDCTYRNLXFEDHC-UHFFFAOYSA-N

Compound name

diethyl (5-methyl-1H-pyrazol-3-yl) phosphate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2182
Patents: 234.07695 Da
Monoisotopic Mass: 1.1
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]+	235.08423	151.8
[M+Na]+	257.06617	159.4
[M-H]-	233.06967	150.3
[M+NH4]+	252.11077	168.6
[M+K]+	273.04011	158.9
[M+H-H2O]+	217.07421	142.7
[M+HCOO]-	279.07515	177.7
[M+CH3COO]-	293.09080	186.9
[M+Na-2H]-	255.05162	154.2
[M]+	234.07640	157.1
[M]-	234.07750	157.1

Literature stripe

literature stripe

Patent stripe

patents stripe