PubChemLite - N-(3-bromophenyl)-2-[(3z)-2-oxo-3-(4-oxo-3-pentyl-2-thioxo-1,3-thiazolidin-5-ylidene)-2,3-dihydro-1h-indol-1-yl]acetamide (C24H22BrN3O3S2)

Structural Information

Molecular Formula

SMILES

CCCCCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=CC(=CC=C4)Br)/SC1=S

InChI

InChI=1S/C24H22BrN3O3S2/c1-2-3-6-12-27-23(31)21(33-24(27)32)20-17-10-4-5-11-18(17)28(22(20)30)14-19(29)26-16-9-7-8-15(25)13-16/h4-5,7-11,13H,2-3,6,12,14H2,1H3,(H,26,29)/b21-20-

InChIKey

ZHGKHTZYCZGXAZ-MRCUWXFGSA-N

Compound name

N-(3-bromophenyl)-2-[(3Z)-2-oxo-3-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-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]+	544.03588	207.4
[M+Na]+	566.01782	218.8
[M-H]-	542.02132	217.9
[M+NH4]+	561.06242	220.1
[M+K]+	581.99176	203.7
[M+H-H2O]+	526.02586	207.9
[M+HCOO]-	588.02680	214.8
[M+CH3COO]-	602.04245	240.2
[M+Na-2H]-	564.00327	203.1
[M]+	543.02805	229.1
[M]-	543.02915	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.03588

207.4

[M+Na]+

566.01782

218.8

[M-H]-

542.02132

217.9

[M+NH4]+

561.06242

220.1

[M+K]+

581.99176

203.7

[M+H-H2O]+

526.02586

207.9

[M+HCOO]-

588.02680

214.8

[M+CH3COO]-

602.04245

240.2

[M+Na-2H]-

564.00327

203.1

[M]+

543.02805

229.1

[M]-

543.02915

229.1

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)-2-oxo-3-(4-oxo-3-pentyl-2-thioxo-1,3-thiazolidin-5-ylidene)-2,3-dihydro-1h-indol-1-yl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe