CID 37266

Ra(sub 13)

Structural Information

Molecular Formula

C₁₃H₁₁NO₂S₂

SMILES

C1CSC2=C(S1)C(=O)N(C2=O)CC3=CC=CC=C3

InChI

InChI=1S/C13H11NO2S2/c15-12-10-11(18-7-6-17-10)13(16)14(12)8-9-4-2-1-3-5-9/h1-5H,6-8H2

InChIKey

CQEQDQJCWAFZPY-UHFFFAOYSA-N

Compound name

6-benzyl-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 277.02313 Da
Monoisotopic Mass: 2.2
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]+	278.03041	158.5
[M+Na]+	300.01235	167.9
[M-H]-	276.01585	164.6
[M+NH4]+	295.05695	177.1
[M+K]+	315.98629	162.5
[M+H-H2O]+	260.02039	152.8
[M+HCOO]-	322.02133	168.9
[M+CH3COO]-	336.03698	170.2
[M+Na-2H]-	297.99780	158.2
[M]+	277.02258	159.6
[M]-	277.02368	159.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.