PubChemLite - 3-[(2e)-3-cyclohexyl-2-[(e)-(4-fluorophenyl)methylenehydrazono]thiazol-4-yl]chromen-2-one (C25H22FN3O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H22FN3O2S/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

MDZRCVRZUOVALB-HMFCGGGJSA-N

Compound name

3-[(2E)-3-cyclohexyl-2-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]-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]+	448.14894	206.5
[M+Na]+	470.13088	215.5
[M-H]-	446.13438	220.7
[M+NH4]+	465.17548	216.6
[M+K]+	486.10482	208.8
[M+H-H2O]+	430.13892	194.7
[M+HCOO]-	492.13986	225.2
[M+CH3COO]-	506.15551	216.3
[M+Na-2H]-	468.11633	207.6
[M]+	447.14111	208.1
[M]-	447.14221	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.14894

206.5

[M+Na]+

470.13088

215.5

[M-H]-

446.13438

220.7

[M+NH4]+

465.17548

216.6

[M+K]+

486.10482

208.8

[M+H-H2O]+

430.13892

194.7

[M+HCOO]-

492.13986

225.2

[M+CH3COO]-

506.15551

216.3

[M+Na-2H]-

468.11633

207.6

[M]+

447.14111

208.1

[M]-

447.14221

208.1

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

3-[(2e)-3-cyclohexyl-2-[(e)-(4-fluorophenyl)methylenehydrazono]thiazol-4-yl]chromen-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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