CID 8381

Pyridaphenthion

Structural Information

Molecular Formula

C₁₄H₁₇N₂O₄PS

SMILES

CCOP(=S)(OCC)OC1=NN(C(=O)C=C1)C2=CC=CC=C2

InChI

InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3

InChIKey

CXJSOEPQXUCJSA-UHFFFAOYSA-N

Compound name

6-diethoxyphosphinothioyloxy-2-phenylpyridazin-3-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 21
References: 18949
Patents: 340.06467 Da
Monoisotopic Mass: 3.3
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]+	341.07195	174.2
[M+Na]+	363.05389	186.7
[M+NH4]+	358.09849	179.8
[M+K]+	379.02783	179.3
[M-H]-	339.05739	175.4
[M+Na-2H]-	361.03934	180.9
[M]+	340.06412	176.7
[M]-	340.06522	176.7

Literature stripe

literature stripe

Patent stripe

patents stripe