PubChemLite - Chembl162272 (C21H20ClN5OS)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=N2)CSC3=C(C=NC=C3)C)C(=O)NC4=C1N=C(C=C4C)Cl

InChI

InChI=1S/C21H20ClN5OS/c1-4-27-19-15(21(28)26-18-12(2)7-17(22)25-20(18)27)8-14(10-24-19)11-29-16-5-6-23-9-13(16)3/h5-10H,4,11H2,1-3H3,(H,26,28)

InChIKey

YVVGGNNZPPNCKL-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-7-methyl-13-[(3-methyl-4-pyridinyl)sulfanylmethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-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]+	426.11498	202.3
[M+Na]+	448.09692	214.1
[M-H]-	424.10042	204.5
[M+NH4]+	443.14152	209.0
[M+K]+	464.07086	209.3
[M+H-H2O]+	408.10496	190.7
[M+HCOO]-	470.10590	205.4
[M+CH3COO]-	484.12155	209.6
[M+Na-2H]-	446.08237	202.9
[M]+	425.10715	204.6
[M]-	425.10825	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.11498

202.3

[M+Na]+

448.09692

214.1

[M-H]-

424.10042

204.5

[M+NH4]+

443.14152

209.0

[M+K]+

464.07086

209.3

[M+H-H2O]+

408.10496

190.7

[M+HCOO]-

470.10590

205.4

[M+CH3COO]-

484.12155

209.6

[M+Na-2H]-

446.08237

202.9

[M]+

425.10715

204.6

[M]-

425.10825

204.6

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

Chembl162272

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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