PubChemLite - 3-[(2e)-2-[(e)-(4-bromophenyl)methylenehydrazono]-3-cyclohexyl-thiazol-4-yl]chromen-2-one (C25H22BrN3O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H22BrN3O2S/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

CQOZHXJIFSZLQC-HMFCGGGJSA-N

Compound name

3-[(2E)-2-[(E)-(4-bromophenyl)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]+	508.06888	207.4
[M+Na]+	530.05082	218.4
[M-H]-	506.05432	224.5
[M+NH4]+	525.09542	219.2
[M+K]+	546.02476	206.0
[M+H-H2O]+	490.05886	203.9
[M+HCOO]-	552.05980	224.9
[M+CH3COO]-	566.07545	219.0
[M+Na-2H]-	528.03627	210.4
[M]+	507.06105	228.1
[M]-	507.06215	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.06888

207.4

[M+Na]+

530.05082

218.4

[M-H]-

506.05432

224.5

[M+NH4]+

525.09542

219.2

[M+K]+

546.02476

206.0

[M+H-H2O]+

490.05886

203.9

[M+HCOO]-

552.05980

224.9

[M+CH3COO]-

566.07545

219.0

[M+Na-2H]-

528.03627

210.4

[M]+

507.06105

228.1

[M]-

507.06215

228.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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