PubChemLite - N-(3-bromophenyl)-2-[(3z)-3-(3-octyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1h-indol-1-yl]acetamide (C27H28BrN3O3S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=CC(=CC=C4)Br)/SC1=S

InChI

InChI=1S/C27H28BrN3O3S2/c1-2-3-4-5-6-9-15-30-26(34)24(36-27(30)35)23-20-13-7-8-14-21(20)31(25(23)33)17-22(32)29-19-12-10-11-18(28)16-19/h7-8,10-14,16H,2-6,9,15,17H2,1H3,(H,29,32)/b24-23-

InChIKey

FLUTULYPFOAKRK-VHXPQNKSSA-N

Compound name

N-(3-bromophenyl)-2-[(3Z)-3-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide

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]+	586.08284	218.9
[M+Na]+	608.06478	228.9
[M-H]-	584.06828	228.7
[M+NH4]+	603.10938	229.9
[M+K]+	624.03872	213.3
[M+H-H2O]+	568.07282	218.8
[M+HCOO]-	630.07376	225.3
[M+CH3COO]-	644.08941	248.0
[M+Na-2H]-	606.05023	213.4
[M]+	585.07501	241.3
[M]-	585.07611	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.08284

218.9

[M+Na]+

608.06478

228.9

[M-H]-

584.06828

228.7

[M+NH4]+

603.10938

229.9

[M+K]+

624.03872

213.3

[M+H-H2O]+

568.07282

218.8

[M+HCOO]-

630.07376

225.3

[M+CH3COO]-

644.08941

248.0

[M+Na-2H]-

606.05023

213.4

[M]+

585.07501

241.3

[M]-

585.07611

241.3

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

N-(3-bromophenyl)-2-[(3z)-3-(3-octyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1h-indol-1-yl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe