CID 3052512

Brn 0836368

Structural Information

Molecular Formula

C₁₂H₂₁N₂O₄PS₂

SMILES

CCOP(=S)(OC1=C(C(=O)N(N=C1)C)SCC)OC(C)C

InChI

InChI=1S/C12H21N2O4PS2/c1-6-16-19(20,17-9(3)4)18-10-8-13-14(5)12(15)11(10)21-7-2/h8-9H,6-7H2,1-5H3

InChIKey

LIDGNZYMPRSGMW-UHFFFAOYSA-N

Compound name

5-[ethoxy(propan-2-yloxy)phosphinothioyl]oxy-4-ethylsulfanyl-2-methylpyridazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 352.06802 Da
Monoisotopic Mass: 3.1
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]+	353.075296	171.7
[M+Na]+	375.057238	179.1
[M-H]-	351.060744	171.5
[M+NH4]+	370.101843	183.7
[M+K]+	391.031178	175.5
[M+H-H2O]+	335.065280	161.7
[M+HCOO]-	397.066221	186.2
[M+CH3COO]-	411.081871	211.8
[M+Na-2H]-	373.042686	168.4
[M]+	352.06747142	181.0
[M]-	352.06856858	181.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.