PubChemLite - 618077-19-3 (C22H16ClN3O3S2)

Structural Information

Molecular Formula

SMILES

C=CCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=CC=CC=C4Cl)/SC1=S

InChI

InChI=1S/C22H16ClN3O3S2/c1-2-11-25-21(29)19(31-22(25)30)18-13-7-3-6-10-16(13)26(20(18)28)12-17(27)24-15-9-5-4-8-14(15)23/h2-10H,1,11-12H2,(H,24,27)/b19-18-

InChIKey

BAHOFDXDEHUPIZ-HNENSFHCSA-N

Compound name

N-(2-chlorophenyl)-2-[(3Z)-2-oxo-3-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-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]+	470.03945	212.9
[M+Na]+	492.02139	222.9
[M-H]-	468.02489	221.5
[M+NH4]+	487.06599	225.0
[M+K]+	507.99533	213.5
[M+H-H2O]+	452.02943	207.5
[M+HCOO]-	514.03037	217.6
[M+CH3COO]-	528.04602	221.2
[M+Na-2H]-	490.00684	205.5
[M]+	469.03162	217.1
[M]-	469.03272	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.03945

212.9

[M+Na]+

492.02139

222.9

[M-H]-

468.02489

221.5

[M+NH4]+

487.06599

225.0

[M+K]+

507.99533

213.5

[M+H-H2O]+

452.02943

207.5

[M+HCOO]-

514.03037

217.6

[M+CH3COO]-

528.04602

221.2

[M+Na-2H]-

490.00684

205.5

[M]+

469.03162

217.1

[M]-

469.03272

217.1

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

618077-19-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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