PubChemLite - 4-(6-bromo-3-coumarinyl)-3-allylthiazole-2-one-4-chlorobenzylidene hydrazone (C22H15BrClN3O2S)

Structural Information

Molecular Formula

SMILES

C=CCN\1C(=CS/C1=N\N=C\C2=CC=C(C=C2)Cl)C3=CC4=C(C=CC(=C4)Br)OC3=O

InChI

InChI=1S/C22H15BrClN3O2S/c1-2-9-27-19(18-11-15-10-16(23)5-8-20(15)29-21(18)28)13-30-22(27)26-25-12-14-3-6-17(24)7-4-14/h2-8,10-13H,1,9H2/b25-12+,26-22-

InChIKey

MGBABCITRCOZID-DMVPFBPMSA-N

Compound name

6-bromo-3-[(2Z)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-3-prop-2-enyl-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]+	499.98296	203.6
[M+Na]+	521.96490	219.6
[M-H]-	497.96840	219.5
[M+NH4]+	517.00950	217.8
[M+K]+	537.93884	204.9
[M+H-H2O]+	481.97294	201.2
[M+HCOO]-	543.97388	220.5
[M+CH3COO]-	557.98953	217.2
[M+Na-2H]-	519.95035	207.5
[M]+	498.97513	231.7
[M]-	498.97623	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.98296

203.6

[M+Na]+

521.96490

219.6

[M-H]-

497.96840

219.5

[M+NH4]+

517.00950

217.8

[M+K]+

537.93884

204.9

[M+H-H2O]+

481.97294

201.2

[M+HCOO]-

543.97388

220.5

[M+CH3COO]-

557.98953

217.2

[M+Na-2H]-

519.95035

207.5

[M]+

498.97513

231.7

[M]-

498.97623

231.7

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-allylthiazole-2-one-4-chlorobenzylidene hydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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