CID 383308

Nsc671421

Structural Information

Molecular Formula

C₂₀H₁₄N₂S₂

SMILES

C1=CC=C(C=C1)N=C2C(=NC3=CC=CC=C3)SC4=CC=CC=C4S2

InChI

InChI=1S/C20H14N2S2/c1-3-9-15(10-4-1)21-19-20(22-16-11-5-2-6-12-16)24-18-14-8-7-13-17(18)23-19/h1-14H

InChIKey

FMVHAGUFSUOTQL-UHFFFAOYSA-N

Compound name

2-N,3-N-diphenyl-1,4-benzodithiine-2,3-diimine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 346.05984 Da
Monoisotopic Mass: 6.4
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]+	347.06712	174.9
[M+Na]+	369.04906	184.6
[M-H]-	345.05256	187.3
[M+NH4]+	364.09366	190.3
[M+K]+	385.02300	176.1
[M+H-H2O]+	329.05710	165.8
[M+HCOO]-	391.05804	193.3
[M+CH3COO]-	405.07369	186.6
[M+Na-2H]-	367.03451	182.0
[M]+	346.05929	176.8
[M]-	346.06039	176.8

Literature stripe

literature stripe

Patent stripe

patents stripe