PubChemLite - 301306-20-7 (C24H20BrN3O2S)

Structural Information

Molecular Formula

SMILES

C=CCN\1C(=O)C(S/C1=N/N=C/C2=CC=C(O2)C3=CC=C(C=C3)Br)CC4=CC=CC=C4

InChI

InChI=1S/C24H20BrN3O2S/c1-2-14-28-23(29)22(15-17-6-4-3-5-7-17)31-24(28)27-26-16-20-12-13-21(30-20)18-8-10-19(25)11-9-18/h2-13,16,22H,1,14-15H2/b26-16+,27-24+

InChIKey

OMUMTLUSLRNCSH-TXRJCFMDSA-N

Compound name

(2E)-5-benzyl-2-[(E)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-3-prop-2-enyl-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]+	494.05324	207.6
[M+Na]+	516.03518	218.7
[M-H]-	492.03868	224.8
[M+NH4]+	511.07978	221.3
[M+K]+	532.00912	205.8
[M+H-H2O]+	476.04322	205.2
[M+HCOO]-	538.04416	227.1
[M+CH3COO]-	552.05981	219.8
[M+Na-2H]-	514.02063	206.0
[M]+	493.04541	229.8
[M]-	493.04651	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.05324

207.6

[M+Na]+

516.03518

218.7

[M-H]-

492.03868

224.8

[M+NH4]+

511.07978

221.3

[M+K]+

532.00912

205.8

[M+H-H2O]+

476.04322

205.2

[M+HCOO]-

538.04416

227.1

[M+CH3COO]-

552.05981

219.8

[M+Na-2H]-

514.02063

206.0

[M]+

493.04541

229.8

[M]-

493.04651

229.8

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

301306-20-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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