PubChemLite - N-(2-fluorophenyl)-2-[(3z)-3-(3-octyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1h-indol-1-yl]acetamide (C27H28FN3O3S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=CC=CC=C4F)/SC1=S

InChI

InChI=1S/C27H28FN3O3S2/c1-2-3-4-5-6-11-16-30-26(34)24(36-27(30)35)23-18-12-7-10-15-21(18)31(25(23)33)17-22(32)29-20-14-9-8-13-19(20)28/h7-10,12-15H,2-6,11,16-17H2,1H3,(H,29,32)/b24-23-

InChIKey

VYKWCSFWCNODLZ-VHXPQNKSSA-N

Compound name

N-(2-fluorophenyl)-2-[(3Z)-3-(3-octyl-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]+	526.16292	226.2
[M+Na]+	548.14486	233.0
[M-H]-	524.14836	232.2
[M+NH4]+	543.18946	235.0
[M+K]+	564.11880	223.8
[M+H-H2O]+	508.15290	218.3
[M+HCOO]-	570.15384	232.6
[M+CH3COO]-	584.16949	245.1
[M+Na-2H]-	546.13031	217.0
[M]+	525.15509	229.7
[M]-	525.15619	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.16292

226.2

[M+Na]+

548.14486

233.0

[M-H]-

524.14836

232.2

[M+NH4]+

543.18946

235.0

[M+K]+

564.11880

223.8

[M+H-H2O]+

508.15290

218.3

[M+HCOO]-

570.15384

232.6

[M+CH3COO]-

584.16949

245.1

[M+Na-2H]-

546.13031

217.0

[M]+

525.15509

229.7

[M]-

525.15619

229.7

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

N-(2-fluorophenyl)-2-[(3z)-3-(3-octyl-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