PubChemLite - 2-[(3z)-3-(3-benzyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1h-indol-1-yl]-n-(2-methylphenyl)acetamide (C27H21N3O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1NC(=O)CN2C3=CC=CC=C3/C(=C/4\C(=O)N(C(=S)S4)CC5=CC=CC=C5)/C2=O

InChI

InChI=1S/C27H21N3O3S2/c1-17-9-5-7-13-20(17)28-22(31)16-29-21-14-8-6-12-19(21)23(25(29)32)24-26(33)30(27(34)35-24)15-18-10-3-2-4-11-18/h2-14H,15-16H2,1H3,(H,28,31)/b24-23-

InChIKey

RDAFBTVHKAWLAA-VHXPQNKSSA-N

Compound name

2-[(3Z)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-methylphenyl)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]+	500.10973	220.8
[M+Na]+	522.09167	229.3
[M-H]-	498.09517	232.1
[M+NH4]+	517.13627	230.3
[M+K]+	538.06561	220.4
[M+H-H2O]+	482.09971	213.6
[M+HCOO]-	544.10065	229.8
[M+CH3COO]-	558.11630	228.4
[M+Na-2H]-	520.07712	214.1
[M]+	499.10190	222.9
[M]-	499.10300	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.10973

220.8

[M+Na]+

522.09167

229.3

[M-H]-

498.09517

232.1

[M+NH4]+

517.13627

230.3

[M+K]+

538.06561

220.4

[M+H-H2O]+

482.09971

213.6

[M+HCOO]-

544.10065

229.8

[M+CH3COO]-

558.11630

228.4

[M+Na-2H]-

520.07712

214.1

[M]+

499.10190

222.9

[M]-

499.10300

222.9

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

2-[(3z)-3-(3-benzyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1h-indol-1-yl]-n-(2-methylphenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe