CID 14297893

Schembl14129399

Structural Information

Molecular Formula

C₁₄H₄N₂O₂S

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C3C#N)C#N

InChI

InChI=1S/C14H4N2O2S/c15-5-9-10(6-16)19-14-11(9)12(17)7-3-1-2-4-8(7)13(14)18/h1-4H

InChIKey

GRPSLACDWOFBGV-UHFFFAOYSA-N

Compound name

4,9-dioxobenzo[f][1]benzothiole-2,3-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 6
Patents: 263.99936 Da
Monoisotopic Mass: 2.7
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]+	265.00664	178.8
[M+Na]+	286.98858	193.3
[M-H]-	262.99208	184.4
[M+NH4]+	282.03318	193.4
[M+K]+	302.96252	184.5
[M+H-H2O]+	246.99662	165.0
[M+HCOO]-	308.99756	187.3
[M+CH3COO]-	323.01321	186.5
[M+Na-2H]-	284.97403	178.2
[M]+	263.99881	173.6
[M]-	263.99991	173.6

Literature stripe

literature stripe

Patent stripe

patents stripe