PubChemLite - 2-bromo-4-[(z)-(2-(4-ethoxyphenyl)-6-oxo[1,3]thiazolo[3,2-b][1,2,4]triazol-5(6h)-ylidene)methyl]-6-methoxyphenyl acetate (C22H18BrN3O5S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C/C4=CC(=C(C(=C4)Br)OC(=O)C)OC)/SC3=N2

InChI

InChI=1S/C22H18BrN3O5S/c1-4-30-15-7-5-14(6-8-15)20-24-22-26(25-20)21(28)18(32-22)11-13-9-16(23)19(31-12(2)27)17(10-13)29-3/h5-11H,4H2,1-3H3/b18-11-

InChIKey

JKZMAAGEZYRQGS-WQRHYEAKSA-N

Compound name

[2-bromo-4-[(Z)-[2-(4-ethoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-6-methoxyphenyl] acetate

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]+	516.02238	203.9
[M+Na]+	538.00432	218.7
[M-H]-	514.00782	215.8
[M+NH4]+	533.04892	216.4
[M+K]+	553.97826	207.0
[M+H-H2O]+	498.01236	203.0
[M+HCOO]-	560.01330	219.5
[M+CH3COO]-	574.02895	233.2
[M+Na-2H]-	535.98977	202.6
[M]+	515.01455	233.5
[M]-	515.01565	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.02238

203.9

[M+Na]+

538.00432

218.7

[M-H]-

514.00782

215.8

[M+NH4]+

533.04892

216.4

[M+K]+

553.97826

207.0

[M+H-H2O]+

498.01236

203.0

[M+HCOO]-

560.01330

219.5

[M+CH3COO]-

574.02895

233.2

[M+Na-2H]-

535.98977

202.6

[M]+

515.01455

233.5

[M]-

515.01565

233.5

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

2-bromo-4-[(z)-(2-(4-ethoxyphenyl)-6-oxo[1,3]thiazolo[3,2-b][1,2,4]triazol-5(6h)-ylidene)methyl]-6-methoxyphenyl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe