PubChemLite - 4-(6-bromo-3-coumarinyl)-3-cyclohexyl-4-thiazoline-2-one-2-hydroxy-5-nitrobenzylidenehydrazone (C25H21BrN4O5S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N\2C(=CS/C2=N/N=C/C3=C(C=CC(=C3)[N+](=O)[O-])O)C4=CC5=C(C=CC(=C5)Br)OC4=O

InChI

InChI=1S/C25H21BrN4O5S/c26-17-6-9-23-15(10-17)12-20(24(32)35-23)21-14-36-25(29(21)18-4-2-1-3-5-18)28-27-13-16-11-19(30(33)34)7-8-22(16)31/h6-14,18,31H,1-5H2/b27-13+,28-25+

InChIKey

WEDKQERMWLYARZ-VHZHVUKRSA-N

Compound name

6-bromo-3-[(2E)-3-cyclohexyl-2-[(E)-(2-hydroxy-5-nitrophenyl)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]+	569.04888	218.6
[M+Na]+	591.03082	226.0
[M-H]-	567.03432	234.3
[M+NH4]+	586.07542	225.8
[M+K]+	607.00476	210.5
[M+H-H2O]+	551.03886	217.9
[M+HCOO]-	613.03980	234.7
[M+CH3COO]-	627.05545	242.7
[M+Na-2H]-	589.01627	223.3
[M]+	568.04105	237.9
[M]-	568.04215	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.04888

218.6

[M+Na]+

591.03082

226.0

[M-H]-

567.03432

234.3

[M+NH4]+

586.07542

225.8

[M+K]+

607.00476

210.5

[M+H-H2O]+

551.03886

217.9

[M+HCOO]-

613.03980

234.7

[M+CH3COO]-

627.05545

242.7

[M+Na-2H]-

589.01627

223.3

[M]+

568.04105

237.9

[M]-

568.04215

237.9

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-2-hydroxy-5-nitrobenzylidenehydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe