PubChemLite - 3-[(2e)-3-cyclohexyl-2-[(e)-p-tolylmethylenehydrazono]thiazol-4-yl]chromen-2-one (C26H25N3O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)/C=N/N=C/2\N(C(=CS2)C3=CC4=CC=CC=C4OC3=O)C5CCCCC5

InChI

InChI=1S/C26H25N3O2S/c1-18-11-13-19(14-12-18)16-27-28-26-29(21-8-3-2-4-9-21)23(17-32-26)22-15-20-7-5-6-10-24(20)31-25(22)30/h5-7,10-17,21H,2-4,8-9H2,1H3/b27-16+,28-26+

InChIKey

ATDMLKJJWGWDEV-CBGZGJCMSA-N

Compound name

3-[(2E)-3-cyclohexyl-2-[(E)-(4-methylphenyl)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]+	444.17403	207.8
[M+Na]+	466.15597	216.3
[M-H]-	442.15947	223.2
[M+NH4]+	461.20057	218.1
[M+K]+	482.12991	209.9
[M+H-H2O]+	426.16401	196.8
[M+HCOO]-	488.16495	227.2
[M+CH3COO]-	502.18060	217.7
[M+Na-2H]-	464.14142	208.9
[M]+	443.16620	210.5
[M]-	443.16730	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.17403

207.8

[M+Na]+

466.15597

216.3

[M-H]-

442.15947

223.2

[M+NH4]+

461.20057

218.1

[M+K]+

482.12991

209.9

[M+H-H2O]+

426.16401

196.8

[M+HCOO]-

488.16495

227.2

[M+CH3COO]-

502.18060

217.7

[M+Na-2H]-

464.14142

208.9

[M]+

443.16620

210.5

[M]-

443.16730

210.5

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)-p-tolylmethylenehydrazono]thiazol-4-yl]chromen-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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