PubChemLite - Chembl244703 (C23H20N10O2S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=NC(=CS2)CC3=NN=C(N3NC(=O)C4=CC=CC=C4)SCC5=NNC(=S)N5N

InChI

InChI=1S/C23H20N10O2S3/c24-32-18(28-29-22(32)36)13-38-23-30-27-17(33(23)31-20(35)15-9-5-2-6-10-15)11-16-12-37-21(25-16)26-19(34)14-7-3-1-4-8-14/h1-10,12H,11,13,24H2,(H,29,36)(H,31,35)(H,25,26,34)

InChIKey

JKFKRUDRZJPJKI-UHFFFAOYSA-N

Compound name

N-[4-[[5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-benzamido-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide

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]+	565.10054	210.2
[M+Na]+	587.08248	221.4
[M-H]-	563.08598	219.4
[M+NH4]+	582.12708	211.8
[M+K]+	603.05642	211.1
[M+H-H2O]+	547.09052	205.4
[M+HCOO]-	609.09146	217.3
[M+CH3COO]-	623.10711	216.9
[M+Na-2H]-	585.06793	208.6
[M]+	564.09271	213.5
[M]-	564.09381	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.10054

210.2

[M+Na]+

587.08248

221.4

[M-H]-

563.08598

219.4

[M+NH4]+

582.12708

211.8

[M+K]+

603.05642

211.1

[M+H-H2O]+

547.09052

205.4

[M+HCOO]-

609.09146

217.3

[M+CH3COO]-

623.10711

216.9

[M+Na-2H]-

585.06793

208.6

[M]+

564.09271

213.5

[M]-

564.09381

213.5

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

Chembl244703

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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