PubChemLite - 6,7-bis[[3-(2-naphthylsulfanyl)phenyl]sulfanyl]quinoline-5,8-dione (C41H25NO2S4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C=C(C=CC2=C1)SC3=CC(=CC=C3)SC4=C(C(=O)C5=C(C4=O)C=CC=N5)SC6=CC=CC(=C6)SC7=CC8=CC=CC=C8C=C7

InChI

InChI=1S/C41H25NO2S4/c43-38-36-16-7-21-42-37(36)39(44)41(48-33-15-6-13-31(25-33)46-35-20-18-27-9-2-4-11-29(27)23-35)40(38)47-32-14-5-12-30(24-32)45-34-19-17-26-8-1-3-10-28(26)22-34/h1-25H

InChIKey

LFMXAKGVKBOBAF-UHFFFAOYSA-N

Compound name

6,7-bis[(3-naphthalen-2-ylsulfanylphenyl)sulfanyl]quinoline-5,8-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]+	692.08412	247.6
[M+Na]+	714.06606	256.3
[M-H]-	690.06956	257.4
[M+NH4]+	709.11066	248.1
[M+K]+	730.04000	243.6
[M+H-H2O]+	674.07410	237.0
[M+HCOO]-	736.07504	246.3
[M+CH3COO]-	750.09069	250.2
[M+Na-2H]-	712.05151	254.0
[M]+	691.07629	248.4
[M]-	691.07739	248.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

692.08412

247.6

[M+Na]+

714.06606

256.3

[M-H]-

690.06956

257.4

[M+NH4]+

709.11066

248.1

[M+K]+

730.04000

243.6

[M+H-H2O]+

674.07410

237.0

[M+HCOO]-

736.07504

246.3

[M+CH3COO]-

750.09069

250.2

[M+Na-2H]-

712.05151

254.0

[M]+

691.07629

248.4

[M]-

691.07739

248.4

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

6,7-bis[[3-(2-naphthylsulfanyl)phenyl]sulfanyl]quinoline-5,8-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe