PubChemLite - N-(3-bromophenyl)-2-[(3z)-3-(3-methyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1h-indol-1-yl]acetamide (C20H14BrN3O3S2)

Structural Information

Molecular Formula

SMILES

CN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=CC(=CC=C4)Br)/SC1=S

InChI

InChI=1S/C20H14BrN3O3S2/c1-23-19(27)17(29-20(23)28)16-13-7-2-3-8-14(13)24(18(16)26)10-15(25)22-12-6-4-5-11(21)9-12/h2-9H,10H2,1H3,(H,22,25)/b17-16-

InChIKey

DBQDBYNFVNIQST-MSUUIHNZSA-N

Compound name

N-(3-bromophenyl)-2-[(3Z)-3-(3-methyl-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]+	487.97328	191.8
[M+Na]+	509.95522	205.1
[M-H]-	485.95872	203.1
[M+NH4]+	504.99982	206.8
[M+K]+	525.92916	190.7
[M+H-H2O]+	469.96326	193.0
[M+HCOO]-	531.96420	200.5
[M+CH3COO]-	545.97985	203.6
[M+Na-2H]-	507.94067	189.1
[M]+	486.96545	212.5
[M]-	486.96655	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.97328

191.8

[M+Na]+

509.95522

205.1

[M-H]-

485.95872

203.1

[M+NH4]+

504.99982

206.8

[M+K]+

525.92916

190.7

[M+H-H2O]+

469.96326

193.0

[M+HCOO]-

531.96420

200.5

[M+CH3COO]-

545.97985

203.6

[M+Na-2H]-

507.94067

189.1

[M]+

486.96545

212.5

[M]-

486.96655

212.5

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)-3-(3-methyl-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

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