CID 85148

Stauffer b-5725

Structural Information

Molecular Formula

C₁₃H₁₆NO₄PS₂

SMILES

CC(C)OP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C13H16NO4PS2/c1-9(2)18-19(20,17-3)21-8-14-12(15)10-6-4-5-7-11(10)13(14)16/h4-7,9H,8H2,1-3H3

InChIKey

IGLNHDRBNYJMAY-UHFFFAOYSA-N

Compound name

2-[[methoxy(propan-2-yloxy)phosphinothioyl]sulfanylmethyl]isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 345.02585 Da
Monoisotopic Mass: 3.6
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]+	346.033126	171.3
[M+Na]+	368.015068	179.1
[M-H]-	344.018574	173.2
[M+NH4]+	363.059673	187.6
[M+K]+	383.989008	175.7
[M+H-H2O]+	328.023110	163.4
[M+HCOO]-	390.024051	186.4
[M+CH3COO]-	404.039701	208.9
[M+Na-2H]-	366.000516	168.3
[M]+	345.02530142	178.8
[M]-	345.02639858	178.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.