PubChemLite - 290839-64-4 (C25H22ClN3O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)CC2C(=O)N(/C(=N\N=C\C3=CC=C(O3)C4=CC=C(C=C4)Cl)/S2)CC=C

InChI

InChI=1S/C25H22ClN3O2S/c1-3-13-29-24(30)23(15-18-6-4-5-17(2)14-18)32-25(29)28-27-16-21-11-12-22(31-21)19-7-9-20(26)10-8-19/h3-12,14,16,23H,1,13,15H2,2H3/b27-16+,28-25+

InChIKey

IKTNOVZCHNNHBN-REUZPSCBSA-N

Compound name

(2E)-2-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-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]+	464.11940	219.1
[M+Na]+	486.10134	228.4
[M-H]-	462.10484	234.5
[M+NH4]+	481.14594	230.9
[M+K]+	502.07528	221.0
[M+H-H2O]+	446.10938	210.2
[M+HCOO]-	508.11032	235.6
[M+CH3COO]-	522.12597	229.1
[M+Na-2H]-	484.08679	213.6
[M]+	463.11157	225.9
[M]-	463.11267	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.11940

219.1

[M+Na]+

486.10134

228.4

[M-H]-

462.10484

234.5

[M+NH4]+

481.14594

230.9

[M+K]+

502.07528

221.0

[M+H-H2O]+

446.10938

210.2

[M+HCOO]-

508.11032

235.6

[M+CH3COO]-

522.12597

229.1

[M+Na-2H]-

484.08679

213.6

[M]+

463.11157

225.9

[M]-

463.11267

225.9

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

290839-64-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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