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

4
Annotation Hits: 21
References: 19750
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]+	341.071946	174.1
[M+Na]+	363.053888	182.0
[M-H]-	339.057394	177.2
[M+NH4]+	358.098493	185.7
[M+K]+	379.027828	178.5
[M+H-H2O]+	323.061930	162.5
[M+HCOO]-	385.062871	195.7
[M+CH3COO]-	399.078521	207.3
[M+Na-2H]-	361.039336	175.1
[M]+	340.06412142	181.2
[M]-	340.06521858	181.2

Literature stripe

literature stripe

Patent stripe

patents stripe