PubChemLite - 4-(3-coumarinyl)-3-cyclohexylthiazole-2-one-2-hydroxy-4-bromobenzlidene hydrazone (C25H22BrN3O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H22BrN3O3S/c26-18-10-11-22(30)17(12-18)14-27-28-25-29(19-7-2-1-3-8-19)21(15-33-25)20-13-16-6-4-5-9-23(16)32-24(20)31/h4-6,9-15,19,30H,1-3,7-8H2/b27-14+,28-25-

InChIKey

FUVPVPRYOKNGFS-CJVXNKBJSA-N

Compound name

3-[(2Z)-2-[(E)-(5-bromo-2-hydroxyphenyl)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]+	524.06378	209.9
[M+Na]+	546.04572	220.6
[M-H]-	522.04922	226.0
[M+NH4]+	541.09032	220.5
[M+K]+	562.01966	208.3
[M+H-H2O]+	506.05376	206.6
[M+HCOO]-	568.05470	226.1
[M+CH3COO]-	582.07035	220.9
[M+Na-2H]-	544.03117	212.3
[M]+	523.05595	230.6
[M]-	523.05705	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.06378

209.9

[M+Na]+

546.04572

220.6

[M-H]-

522.04922

226.0

[M+NH4]+

541.09032

220.5

[M+K]+

562.01966

208.3

[M+H-H2O]+

506.05376

206.6

[M+HCOO]-

568.05470

226.1

[M+CH3COO]-

582.07035

220.9

[M+Na-2H]-

544.03117

212.3

[M]+

523.05595

230.6

[M]-

523.05705

230.6

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

4-(3-coumarinyl)-3-cyclohexylthiazole-2-one-2-hydroxy-4-bromobenzlidene hydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe