PubChemLite - 618081-43-9 (C21H23BrN2O3S2)

Structural Information

Molecular Formula

SMILES

CCCCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CC4CCCO4)/C1=O

InChI

InChI=1S/C21H23BrN2O3S2/c1-2-3-4-9-23-16-8-7-13(22)11-15(16)17(19(23)25)18-20(26)24(21(28)29-18)12-14-6-5-10-27-14/h7-8,11,14H,2-6,9-10,12H2,1H3/b18-17-

InChIKey

BKHNPDFWAWVSDE-ZCXUNETKSA-N

Compound name

(5Z)-5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

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]+	495.04064	200.9
[M+Na]+	517.02258	213.9
[M-H]-	493.02608	212.7
[M+NH4]+	512.06718	217.0
[M+K]+	532.99652	201.8
[M+H-H2O]+	477.03062	204.4
[M+HCOO]-	539.03156	207.4
[M+CH3COO]-	553.04721	212.5
[M+Na-2H]-	515.00803	193.6
[M]+	494.03281	222.7
[M]-	494.03391	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.04064

200.9

[M+Na]+

517.02258

213.9

[M-H]-

493.02608

212.7

[M+NH4]+

512.06718

217.0

[M+K]+

532.99652

201.8

[M+H-H2O]+

477.03062

204.4

[M+HCOO]-

539.03156

207.4

[M+CH3COO]-

553.04721

212.5

[M+Na-2H]-

515.00803

193.6

[M]+

494.03281

222.7

[M]-

494.03391

222.7

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

618081-43-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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