PubChemLite - 99616-20-3 (C26H23BrN4O6S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=C(C=C2)C(=O)NN3C(=O)CSC3=NC4=CC=C(C=C4)Br

InChI

InChI=1S/C26H23BrN4O6S/c1-35-20-12-16(13-21(36-2)23(20)37-3)24(33)28-18-8-4-15(5-9-18)25(34)30-31-22(32)14-38-26(31)29-19-10-6-17(27)7-11-19/h4-13H,14H2,1-3H3,(H,28,33)(H,30,34)

InChIKey

BFLIFNPNOPMSDH-UHFFFAOYSA-N

Compound name

N-[4-[[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-3-yl]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide

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]+	599.05948	221.1
[M+Na]+	621.04142	227.6
[M-H]-	597.04492	235.4
[M+NH4]+	616.08602	228.0
[M+K]+	637.01536	216.6
[M+H-H2O]+	581.04946	216.0
[M+HCOO]-	643.05040	237.2
[M+CH3COO]-	657.06605	257.1
[M+Na-2H]-	619.02687	220.1
[M]+	598.05165	244.1
[M]-	598.05275	244.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.05948

221.1

[M+Na]+

621.04142

227.6

[M-H]-

597.04492

235.4

[M+NH4]+

616.08602

228.0

[M+K]+

637.01536

216.6

[M+H-H2O]+

581.04946

216.0

[M+HCOO]-

643.05040

237.2

[M+CH3COO]-

657.06605

257.1

[M+Na-2H]-

619.02687

220.1

[M]+

598.05165

244.1

[M]-

598.05275

244.1

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

99616-20-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe