PubChemLite - Nsc684127 (C36H20Cl4O2S6)

Structural Information

Molecular Formula

SMILES

C1CSC2=C(S1)C(=O)C3=C(C2=O)C(=C(C(=C3SC4=CC=C(C=C4)Cl)SC5=CC=C(C=C5)Cl)SC6=CC=C(C=C6)Cl)SC7=CC=C(C=C7)Cl

InChI

InChI=1S/C36H20Cl4O2S6/c37-19-1-9-23(10-2-19)45-31-27-28(30(42)34-33(29(27)41)43-17-18-44-34)32(46-24-11-3-20(38)4-12-24)36(48-26-15-7-22(40)8-16-26)35(31)47-25-13-5-21(39)6-14-25/h1-16H,17-18H2

InChIKey

ORFVLGXNFZNFEX-UHFFFAOYSA-N

Compound name

6,7,8,9-tetrakis[(4-chlorophenyl)sulfanyl]-2,3-dihydrobenzo[g][1,4]benzodithiine-5,10-dione

Related CIDs

2D Structure

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]+	816.86148	245.9
[M+Na]+	838.84342	251.6
[M-H]-	814.84692	250.9
[M+NH4]+	833.88802	245.4
[M+K]+	854.81736	241.5
[M+H-H2O]+	798.85146	243.4
[M+HCOO]-	860.85240	222.5
[M+CH3COO]-	874.86805	244.9
[M+Na-2H]-	836.82887	251.2
[M]+	815.85365	242.6
[M]-	815.85475	242.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

816.86148

245.9

[M+Na]+

838.84342

251.6

[M-H]-

814.84692

250.9

[M+NH4]+

833.88802

245.4

[M+K]+

854.81736

241.5

[M+H-H2O]+

798.85146

243.4

[M+HCOO]-

860.85240

222.5

[M+CH3COO]-

874.86805

244.9

[M+Na-2H]-

836.82887

251.2

[M]+

815.85365

242.6

[M]-

815.85475

242.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nsc684127

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe