CID 79917

American cyanamid 12,433

Structural Information

Molecular Formula

C₆H₉N₂O₄PS

SMILES

COP(=S)(OC)OC1=NNC(=O)C=C1

InChI

InChI=1S/C6H9N2O4PS/c1-10-13(14,11-2)12-6-4-3-5(9)7-8-6/h3-4H,1-2H3,(H,7,9)

InChIKey

WNTPNXGSZHIHSQ-UHFFFAOYSA-N

Compound name

3-dimethoxyphosphinothioyloxy-1H-pyridazin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 236.00206 Da
Monoisotopic Mass: 0.8
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]+	237.009336	144.9
[M+Na]+	258.991278	153.8
[M-H]-	234.994784	144.0
[M+NH4]+	254.035883	160.3
[M+K]+	274.965218	151.7
[M+H-H2O]+	218.999320	135.8
[M+HCOO]-	281.000261	166.2
[M+CH3COO]-	295.015911	183.9
[M+Na-2H]-	256.976726	147.5
[M]+	236.00151142	149.9
[M]-	236.00260858	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe