PubChemLite - 617696-86-3 (C21H16BrClN2O2S2)

Structural Information

Molecular Formula

SMILES

CCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CC4=CC=CC=C4Cl)/C1=O

InChI

InChI=1S/C21H16BrClN2O2S2/c1-2-9-24-16-8-7-13(22)10-14(16)17(19(24)26)18-20(27)25(21(28)29-18)11-12-5-3-4-6-15(12)23/h3-8,10H,2,9,11H2,1H3/b18-17-

InChIKey

REIUMGPXLJQGJU-ZCXUNETKSA-N

Compound name

(5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-[(2-chlorophenyl)methyl]-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]+	506.95978	198.1
[M+Na]+	528.94172	214.0
[M-H]-	504.94522	209.9
[M+NH4]+	523.98632	214.2
[M+K]+	544.91566	198.1
[M+H-H2O]+	488.94976	200.3
[M+HCOO]-	550.95070	202.0
[M+CH3COO]-	564.96635	210.3
[M+Na-2H]-	526.92717	193.2
[M]+	505.95195	221.7
[M]-	505.95305	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.95978

198.1

[M+Na]+

528.94172

214.0

[M-H]-

504.94522

209.9

[M+NH4]+

523.98632

214.2

[M+K]+

544.91566

198.1

[M+H-H2O]+

488.94976

200.3

[M+HCOO]-

550.95070

202.0

[M+CH3COO]-

564.96635

210.3

[M+Na-2H]-

526.92717

193.2

[M]+

505.95195

221.7

[M]-

505.95305

221.7

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

617696-86-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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