CID 238622

6317-72-2

Structural Information

Molecular Formula

C₁₆H₁₁NO₂S₂

SMILES

C1=CC=C(C=C1)C2=CSC(=C(S2)[N+](=O)[O-])C3=CC=CC=C3

InChI

InChI=1S/C16H11NO2S2/c18-17(19)16-15(13-9-5-2-6-10-13)20-11-14(21-16)12-7-3-1-4-8-12/h1-11H

InChIKey

FFCLAVOZKABAOD-UHFFFAOYSA-N

Compound name

3-nitro-2,5-diphenyl-1,4-dithiine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 313.02313 Da
Monoisotopic Mass: 4.6
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]+	314.03041	165.4
[M+Na]+	336.01235	171.5
[M-H]-	312.01585	174.4
[M+NH4]+	331.05695	179.0
[M+K]+	351.98629	160.7
[M+H-H2O]+	296.02039	161.5
[M+HCOO]-	358.02133	179.4
[M+CH3COO]-	372.03698	196.6
[M+Na-2H]-	333.99780	169.3
[M]+	313.02258	162.8
[M]-	313.02368	162.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe