PubChemLite - N-(2-methylphenyl)-2-[(3z)-2-oxo-3-(4-oxo-3-propyl-2-thioxo-1,3-thiazolidin-5-ylidene)-2,3-dihydro-1h-indol-1-yl]acetamide (C23H21N3O3S2)

Structural Information

Molecular Formula

SMILES

CCCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=CC=CC=C4C)/SC1=S

InChI

InChI=1S/C23H21N3O3S2/c1-3-12-25-22(29)20(31-23(25)30)19-15-9-5-7-11-17(15)26(21(19)28)13-18(27)24-16-10-6-4-8-14(16)2/h4-11H,3,12-13H2,1-2H3,(H,24,27)/b20-19-

InChIKey

QIQYGQKZZRLNHQ-VXPUYCOJSA-N

Compound name

N-(2-methylphenyl)-2-[(3Z)-2-oxo-3-(4-oxo-3-propyl-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]+	452.10973	208.7
[M+Na]+	474.09167	217.5
[M-H]-	450.09517	217.1
[M+NH4]+	469.13627	220.7
[M+K]+	490.06561	209.5
[M+H-H2O]+	434.09971	202.6
[M+HCOO]-	496.10065	217.4
[M+CH3COO]-	510.11630	217.1
[M+Na-2H]-	472.07712	201.5
[M]+	451.10190	211.9
[M]-	451.10300	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.10973

208.7

[M+Na]+

474.09167

217.5

[M-H]-

450.09517

217.1

[M+NH4]+

469.13627

220.7

[M+K]+

490.06561

209.5

[M+H-H2O]+

434.09971

202.6

[M+HCOO]-

496.10065

217.4

[M+CH3COO]-

510.11630

217.1

[M+Na-2H]-

472.07712

201.5

[M]+

451.10190

211.9

[M]-

451.10300

211.9

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

N-(2-methylphenyl)-2-[(3z)-2-oxo-3-(4-oxo-3-propyl-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