PubChemLite - N-(2-chlorophenyl)-2-{(3z)-3-[3-(2-ethylhexyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]-2-oxo-2,3-dihydro-1h-indol-1-yl}acetamide (C27H28ClN3O3S2)

Structural Information

Molecular Formula

SMILES

CCCCC(CC)CN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=CC=CC=C4Cl)/SC1=S

InChI

InChI=1S/C27H28ClN3O3S2/c1-3-5-10-17(4-2)15-31-26(34)24(36-27(31)35)23-18-11-6-9-14-21(18)30(25(23)33)16-22(32)29-20-13-8-7-12-19(20)28/h6-9,11-14,17H,3-5,10,15-16H2,1-2H3,(H,29,32)/b24-23-

InChIKey

LDFILEDHNXYXBC-VHXPQNKSSA-N

Compound name

N-(2-chlorophenyl)-2-[(3Z)-3-[3-(2-ethylhexyl)-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]+	542.13332	231.5
[M+Na]+	564.11526	238.3
[M-H]-	540.11876	239.2
[M+NH4]+	559.15986	240.6
[M+K]+	580.08920	229.4
[M+H-H2O]+	524.12330	225.5
[M+HCOO]-	586.12424	233.4
[M+CH3COO]-	600.13989	246.7
[M+Na-2H]-	562.10071	221.7
[M]+	541.12549	237.4
[M]-	541.12659	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.13332

231.5

[M+Na]+

564.11526

238.3

[M-H]-

540.11876

239.2

[M+NH4]+

559.15986

240.6

[M+K]+

580.08920

229.4

[M+H-H2O]+

524.12330

225.5

[M+HCOO]-

586.12424

233.4

[M+CH3COO]-

600.13989

246.7

[M+Na-2H]-

562.10071

221.7

[M]+

541.12549

237.4

[M]-

541.12659

237.4

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

N-(2-chlorophenyl)-2-{(3z)-3-[3-(2-ethylhexyl)-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