CID 9272

Thionazin

Structural Information

Molecular Formula

C₈H₁₃N₂O₃PS

SMILES

CCOP(=S)(OCC)OC1=NC=CN=C1

InChI

InChI=1S/C8H13N2O3PS/c1-3-11-14(15,12-4-2)13-8-7-9-5-6-10-8/h5-7H,3-4H2,1-2H3

InChIKey

IRVDMKJLOCGUBJ-UHFFFAOYSA-N

Compound name

diethoxy-pyrazin-2-yloxy-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 4
References: 9055
Patents: 248.03845 Da
Monoisotopic Mass: 2.0
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]+	249.04573	151.5
[M+Na]+	271.02767	159.1
[M-H]-	247.03117	151.3
[M+NH4]+	266.07227	167.0
[M+K]+	287.00161	157.5
[M+H-H2O]+	231.03571	141.6
[M+HCOO]-	293.03665	173.3
[M+CH3COO]-	307.05230	190.0
[M+Na-2H]-	269.01312	153.9
[M]+	248.03790	158.0
[M]-	248.03900	158.0

Literature stripe

literature stripe

Patent stripe

patents stripe