PubChemLite - 33687-03-5 (C33H35N3OS2)

Structural Information

Molecular Formula

SMILES

CCCCCCCN1C(=O)C(=CC=CC=C2N(C3=C(S2)C4=CC=CC=C4C=C3)CC)N(C1=S)C5=CC=CC=C5

InChI

InChI=1S/C33H35N3OS2/c1-3-5-6-7-15-24-35-32(37)29(36(33(35)38)26-17-9-8-10-18-26)20-13-14-21-30-34(4-2)28-23-22-25-16-11-12-19-27(25)31(28)39-30/h8-14,16-23H,3-7,15,24H2,1-2H3

InChIKey

WWIBWTBIRUETRJ-UHFFFAOYSA-N

Compound name

5-[4-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)but-2-enylidene]-3-heptyl-1-phenyl-2-sulfanylideneimidazolidin-4-one

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]+	554.22945	239.4
[M+Na]+	576.21139	247.3
[M-H]-	552.21489	245.8
[M+NH4]+	571.25599	247.5
[M+K]+	592.18533	235.4
[M+H-H2O]+	536.21943	231.3
[M+HCOO]-	598.22037	243.5
[M+CH3COO]-	612.23602	244.6
[M+Na-2H]-	574.19684	229.3
[M]+	553.22162	243.3
[M]-	553.22272	243.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.22945

239.4

[M+Na]+

576.21139

247.3

[M-H]-

552.21489

245.8

[M+NH4]+

571.25599

247.5

[M+K]+

592.18533

235.4

[M+H-H2O]+

536.21943

231.3

[M+HCOO]-

598.22037

243.5

[M+CH3COO]-

612.23602

244.6

[M+Na-2H]-

574.19684

229.3

[M]+

553.22162

243.3

[M]-

553.22272

243.3

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

33687-03-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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