PubChemLite - Chembl233519 (C20H15ClN6O2S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=NC(=CS2)CC3=NNC(=S)N3NC(=O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C20H15ClN6O2S2/c21-14-8-6-13(7-9-14)18(29)26-27-16(24-25-20(27)30)10-15-11-31-19(22-15)23-17(28)12-4-2-1-3-5-12/h1-9,11H,10H2,(H,25,30)(H,26,29)(H,22,23,28)

InChIKey

IRKYBMOSIOKMFO-UHFFFAOYSA-N

Compound name

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

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]+	471.04592	202.8
[M+Na]+	493.02786	213.4
[M-H]-	469.03136	211.6
[M+NH4]+	488.07246	210.1
[M+K]+	509.00180	203.9
[M+H-H2O]+	453.03590	195.1
[M+HCOO]-	515.03684	211.0
[M+CH3COO]-	529.05249	211.3
[M+Na-2H]-	491.01331	200.8
[M]+	470.03809	207.6
[M]-	470.03919	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.04592

202.8

[M+Na]+

493.02786

213.4

[M-H]-

469.03136

211.6

[M+NH4]+

488.07246

210.1

[M+K]+

509.00180

203.9

[M+H-H2O]+

453.03590

195.1

[M+HCOO]-

515.03684

211.0

[M+CH3COO]-

529.05249

211.3

[M+Na-2H]-

491.01331

200.8

[M]+

470.03809

207.6

[M]-

470.03919

207.6

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

Chembl233519

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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