PubChemLite - 4-(6-bromo-3-coumarinyl)-3-cyclohexyl-4-thiazoline-2-one-p-methylbenzylidenehydrazone (C26H24BrN3O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)/C=N/N=C/2\N(C(=CS2)C3=CC4=C(C=CC(=C4)Br)OC3=O)C5CCCCC5

InChI

InChI=1S/C26H24BrN3O2S/c1-17-7-9-18(10-8-17)15-28-29-26-30(21-5-3-2-4-6-21)23(16-33-26)22-14-19-13-20(27)11-12-24(19)32-25(22)31/h7-16,21H,2-6H2,1H3/b28-15+,29-26+

InChIKey

UEFQRVXSYMGSAL-NFUUKFBLSA-N

Compound name

6-bromo-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]+	522.08458	212.6
[M+Na]+	544.06652	223.8
[M-H]-	520.07002	229.8
[M+NH4]+	539.11112	224.1
[M+K]+	560.04046	211.3
[M+H-H2O]+	504.07456	208.9
[M+HCOO]-	566.07550	229.7
[M+CH3COO]-	580.09115	224.0
[M+Na-2H]-	542.05197	214.4
[M]+	521.07675	233.9
[M]-	521.07785	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.08458

212.6

[M+Na]+

544.06652

223.8

[M-H]-

520.07002

229.8

[M+NH4]+

539.11112

224.1

[M+K]+

560.04046

211.3

[M+H-H2O]+

504.07456

208.9

[M+HCOO]-

566.07550

229.7

[M+CH3COO]-

580.09115

224.0

[M+Na-2H]-

542.05197

214.4

[M]+

521.07675

233.9

[M]-

521.07785

233.9

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

4-(6-bromo-3-coumarinyl)-3-cyclohexyl-4-thiazoline-2-one-p-methylbenzylidenehydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe