PubChemLite - 4-methyl-2-phenylsulfanyl-6,7-bis[(4-phenylsulfanylphenyl)sulfanyl]quinoline-5,8-dione (C40H27NO2S5)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC2=C1C(=O)C(=C(C2=O)SC3=CC=C(C=C3)SC4=CC=CC=C4)SC5=CC=C(C=C5)SC6=CC=CC=C6)SC7=CC=CC=C7

InChI

InChI=1S/C40H27NO2S5/c1-26-25-34(46-29-15-9-4-10-16-29)41-36-35(26)37(42)39(47-32-21-17-30(18-22-32)44-27-11-5-2-6-12-27)40(38(36)43)48-33-23-19-31(20-24-33)45-28-13-7-3-8-14-28/h2-25H,1H3

InChIKey

PZNUQNMSPXSOHJ-UHFFFAOYSA-N

Compound name

4-methyl-2-phenylsulfanyl-6,7-bis[(4-phenylsulfanylphenyl)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]+	714.07178	252.5
[M+Na]+	736.05372	260.0
[M-H]-	712.05722	261.3
[M+NH4]+	731.09832	250.6
[M+K]+	752.02766	244.4
[M+H-H2O]+	696.06176	242.9
[M+HCOO]-	758.06270	247.4
[M+CH3COO]-	772.07835	253.5
[M+Na-2H]-	734.03917	256.4
[M]+	713.06395	248.7
[M]-	713.06505	248.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

714.07178

252.5

[M+Na]+

736.05372

260.0

[M-H]-

712.05722

261.3

[M+NH4]+

731.09832

250.6

[M+K]+

752.02766

244.4

[M+H-H2O]+

696.06176

242.9

[M+HCOO]-

758.06270

247.4

[M+CH3COO]-

772.07835

253.5

[M+Na-2H]-

734.03917

256.4

[M]+

713.06395

248.7

[M]-

713.06505

248.7

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

4-methyl-2-phenylsulfanyl-6,7-bis[(4-phenylsulfanylphenyl)sulfanyl]quinoline-5,8-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe