PubChemLite - 292056-94-1 (C18H15Cl2N3O2S)

Structural Information

Molecular Formula

SMILES

C=CCN\1C(=O)C(S/C1=N/N=C/C2=CC=CO2)CC3=C(C=CC(=C3)Cl)Cl

InChI

InChI=1S/C18H15Cl2N3O2S/c1-2-7-23-17(24)16(10-12-9-13(19)5-6-15(12)20)26-18(23)22-21-11-14-4-3-8-25-14/h2-6,8-9,11,16H,1,7,10H2/b21-11+,22-18+

InChIKey

DGSWDVMYQXAILC-RHQMAGSPSA-N

Compound name

(2E)-5-[(2,5-dichlorophenyl)methyl]-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-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]+	408.03348	202.4
[M+Na]+	430.01542	212.5
[M-H]-	406.01892	214.2
[M+NH4]+	425.06002	217.1
[M+K]+	445.98936	205.8
[M+H-H2O]+	390.02346	195.2
[M+HCOO]-	452.02440	214.4
[M+CH3COO]-	466.04005	224.5
[M+Na-2H]-	428.00087	197.9
[M]+	407.02565	209.6
[M]-	407.02675	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.03348

202.4

[M+Na]+

430.01542

212.5

[M-H]-

406.01892

214.2

[M+NH4]+

425.06002

217.1

[M+K]+

445.98936

205.8

[M+H-H2O]+

390.02346

195.2

[M+HCOO]-

452.02440

214.4

[M+CH3COO]-

466.04005

224.5

[M+Na-2H]-

428.00087

197.9

[M]+

407.02565

209.6

[M]-

407.02675

209.6

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

292056-94-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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