PubChemLite - Chembl1917145 (C19H16Cl2N4O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=NN=C(O2)SCC(=O)C3=C(C=C(C=C3)Cl)Cl)NC(=S)NCCO

InChI

InChI=1S/C19H16Cl2N4O3S2/c20-12-3-6-14(15(21)9-12)16(27)10-30-19-25-24-17(28-19)11-1-4-13(5-2-11)23-18(29)22-7-8-26/h1-6,9,26H,7-8,10H2,(H2,22,23,29)

InChIKey

TVFFJLQZOKRGRQ-UHFFFAOYSA-N

Compound name

1-[4-[5-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea

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]+	483.01138	203.8
[M+Na]+	504.99332	211.6
[M-H]-	480.99682	210.4
[M+NH4]+	500.03792	210.6
[M+K]+	520.96726	203.8
[M+H-H2O]+	465.00136	197.1
[M+HCOO]-	527.00230	205.3
[M+CH3COO]-	541.01795	211.2
[M+Na-2H]-	502.97877	201.8
[M]+	482.00355	210.6
[M]-	482.00465	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.01138

203.8

[M+Na]+

504.99332

211.6

[M-H]-

480.99682

210.4

[M+NH4]+

500.03792

210.6

[M+K]+

520.96726

203.8

[M+H-H2O]+

465.00136

197.1

[M+HCOO]-

527.00230

205.3

[M+CH3COO]-

541.01795

211.2

[M+Na-2H]-

502.97877

201.8

[M]+

482.00355

210.6

[M]-

482.00465

210.6

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

Chembl1917145

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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