PubChemLite - N-(2,6-dimethylphenyl)-2-[(3z)-3-(3-hexyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1h-indol-1-yl]acetamide (C27H29N3O3S2)

Structural Information

Molecular Formula

SMILES

CCCCCCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=C(C=CC=C4C)C)/SC1=S

InChI

InChI=1S/C27H29N3O3S2/c1-4-5-6-9-15-29-26(33)24(35-27(29)34)22-19-13-7-8-14-20(19)30(25(22)32)16-21(31)28-23-17(2)11-10-12-18(23)3/h7-8,10-14H,4-6,9,15-16H2,1-3H3,(H,28,31)/b24-22-

InChIKey

CQUBIAWBUXYIPA-GYHWCHFESA-N

Compound name

N-(2,6-dimethylphenyl)-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]+	508.17232	224.3
[M+Na]+	530.15426	231.9
[M-H]-	506.15776	232.2
[M+NH4]+	525.19886	234.2
[M+K]+	546.12820	223.2
[M+H-H2O]+	490.16230	217.8
[M+HCOO]-	552.16324	231.6
[M+CH3COO]-	566.17889	244.0
[M+Na-2H]-	528.13971	215.0
[M]+	507.16449	229.1
[M]-	507.16559	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.17232

224.3

[M+Na]+

530.15426

231.9

[M-H]-

506.15776

232.2

[M+NH4]+

525.19886

234.2

[M+K]+

546.12820

223.2

[M+H-H2O]+

490.16230

217.8

[M+HCOO]-

552.16324

231.6

[M+CH3COO]-

566.17889

244.0

[M+Na-2H]-

528.13971

215.0

[M]+

507.16449

229.1

[M]-

507.16559

229.1

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

N-(2,6-dimethylphenyl)-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