PubChemLite - 104123-92-4 (C33H29N3OS)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CN(CC2=CC=CC=C2)CN3C(=O)/C(=C\C=C\C4=CC=CC=C4)/SC3=NC5=CC=CC=C5

InChI

InChI=1S/C33H29N3OS/c37-32-31(23-13-20-27-14-5-1-6-15-27)38-33(34-30-21-11-4-12-22-30)36(32)26-35(24-28-16-7-2-8-17-28)25-29-18-9-3-10-19-29/h1-23H,24-26H2/b20-13+,31-23+,34-33?

InChIKey

DJKXBCAPYZOSNS-LGWDRCPQSA-N

Compound name

(5E)-3-[(dibenzylamino)methyl]-2-phenylimino-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-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]+	516.21038	229.6
[M+Na]+	538.19232	232.9
[M-H]-	514.19582	244.4
[M+NH4]+	533.23692	235.7
[M+K]+	554.16626	223.4
[M+H-H2O]+	498.20036	216.4
[M+HCOO]-	560.20130	247.8
[M+CH3COO]-	574.21695	236.0
[M+Na-2H]-	536.17777	226.6
[M]+	515.20255	228.7
[M]-	515.20365	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.21038

229.6

[M+Na]+

538.19232

232.9

[M-H]-

514.19582

244.4

[M+NH4]+

533.23692

235.7

[M+K]+

554.16626

223.4

[M+H-H2O]+

498.20036

216.4

[M+HCOO]-

560.20130

247.8

[M+CH3COO]-

574.21695

236.0

[M+Na-2H]-

536.17777

226.6

[M]+

515.20255

228.7

[M]-

515.20365

228.7

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

104123-92-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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