PubChemLite - 4-(3-coumarinyl)-3-cyclohexylthiazole-2-one-4-chlorobenzlidene hydrazone (C25H22ClN3O2S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N\2C(=CS/C2=N/N=C/C3=CC=C(C=C3)Cl)C4=CC5=CC=CC=C5OC4=O

InChI

InChI=1S/C25H22ClN3O2S/c26-19-12-10-17(11-13-19)15-27-28-25-29(20-7-2-1-3-8-20)22(16-32-25)21-14-18-6-4-5-9-23(18)31-24(21)30/h4-6,9-16,20H,1-3,7-8H2/b27-15+,28-25+

InChIKey

MXZPASMFRHGWDO-HMFCGGGJSA-N

Compound name

3-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-3-cyclohexyl-1,3-thiazol-4-yl]chromen-2-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	212.6
[M+Na]+	486.10134	222.1
[M-H]-	462.10484	227.9
[M+NH4]+	481.14594	222.9
[M+K]+	502.07528	214.9
[M+H-H2O]+	446.10938	202.1
[M+HCOO]-	508.11032	227.7
[M+CH3COO]-	522.12597	222.4
[M+Na-2H]-	484.08679	213.5
[M]+	463.11157	217.4
[M]-	463.11267	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.11940

212.6

[M+Na]+

486.10134

222.1

[M-H]-

462.10484

227.9

[M+NH4]+

481.14594

222.9

[M+K]+

502.07528

214.9

[M+H-H2O]+

446.10938

202.1

[M+HCOO]-

508.11032

227.7

[M+CH3COO]-

522.12597

222.4

[M+Na-2H]-

484.08679

213.5

[M]+

463.11157

217.4

[M]-

463.11267

217.4

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

4-(3-coumarinyl)-3-cyclohexylthiazole-2-one-4-chlorobenzlidene hydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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