PubChemLite - 71566-79-5 (C30H17Cl2NO3S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)SC2=C(C3=C(C(=O)C(C3=O)C4=NC5=CC=CC=C5C=C4O)C(=C2SC6=CC=CC=C6)Cl)Cl

InChI

InChI=1S/C30H17Cl2NO3S2/c31-24-21-22(28(36)23(27(21)35)26-20(34)15-16-9-7-8-14-19(16)33-26)25(32)30(38-18-12-5-2-6-13-18)29(24)37-17-10-3-1-4-11-17/h1-15,23,34H

InChIKey

MTOBNRIETHBHBT-UHFFFAOYSA-N

Compound name

4,7-dichloro-2-(3-hydroxyquinolin-2-yl)-5,6-bis(phenylsulfanyl)indene-1,3-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]+	574.00998	230.3
[M+Na]+	595.99192	242.3
[M-H]-	571.99542	241.9
[M+NH4]+	591.03652	238.7
[M+K]+	611.96586	232.7
[M+H-H2O]+	555.99996	223.1
[M+HCOO]-	618.00090	230.1
[M+CH3COO]-	632.01655	237.7
[M+Na-2H]-	593.97737	227.5
[M]+	573.00215	239.2
[M]-	573.00325	239.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.00998

230.3

[M+Na]+

595.99192

242.3

[M-H]-

571.99542

241.9

[M+NH4]+

591.03652

238.7

[M+K]+

611.96586

232.7

[M+H-H2O]+

555.99996

223.1

[M+HCOO]-

618.00090

230.1

[M+CH3COO]-

632.01655

237.7

[M+Na-2H]-

593.97737

227.5

[M]+

573.00215

239.2

[M]-

573.00325

239.2

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

71566-79-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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