PubChemLite - N-(3-bromophenyl)-2-[(3z)-3-(3-hexyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1h-indol-1-yl]acetamide (C25H24BrN3O3S2)

Structural Information

Molecular Formula

SMILES

CCCCCCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=CC(=CC=C4)Br)/SC1=S

InChI

InChI=1S/C25H24BrN3O3S2/c1-2-3-4-7-13-28-24(32)22(34-25(28)33)21-18-11-5-6-12-19(18)29(23(21)31)15-20(30)27-17-10-8-9-16(26)14-17/h5-6,8-12,14H,2-4,7,13,15H2,1H3,(H,27,30)/b22-21-

InChIKey

RKHBTTXOIDPTLI-DQRAZIAOSA-N

Compound name

N-(3-bromophenyl)-2-[(3Z)-3-(3-hexyl-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]+	558.05153	211.3
[M+Na]+	580.03347	222.2
[M-H]-	556.03697	221.5
[M+NH4]+	575.07807	223.4
[M+K]+	596.00741	206.9
[M+H-H2O]+	540.04151	211.6
[M+HCOO]-	602.04245	218.3
[M+CH3COO]-	616.05810	242.8
[M+Na-2H]-	578.01892	206.6
[M]+	557.04370	233.2
[M]-	557.04480	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.05153

211.3

[M+Na]+

580.03347

222.2

[M-H]-

556.03697

221.5

[M+NH4]+

575.07807

223.4

[M+K]+

596.00741

206.9

[M+H-H2O]+

540.04151

211.6

[M+HCOO]-

602.04245

218.3

[M+CH3COO]-

616.05810

242.8

[M+Na-2H]-

578.01892

206.6

[M]+

557.04370

233.2

[M]-

557.04480

233.2

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-hexyl-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