PubChemLite - Chembl162118 (C20H18ClN5OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H18ClN5OS/c1-3-26-18-15(20(27)25-17-12(2)8-16(21)24-19(17)26)9-13(10-23-18)11-28-14-4-6-22-7-5-14/h4-10H,3,11H2,1-2H3,(H,25,27)

InChIKey

JNNYBFVTFNQISB-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-7-methyl-13-(pyridin-4-ylsulfanylmethyl)-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]+	412.09935	197.3
[M+Na]+	434.08129	208.8
[M-H]-	410.08479	199.3
[M+NH4]+	429.12589	204.2
[M+K]+	450.05523	204.0
[M+H-H2O]+	394.08933	185.7
[M+HCOO]-	456.09027	200.8
[M+CH3COO]-	470.10592	204.7
[M+Na-2H]-	432.06674	199.1
[M]+	411.09152	198.9
[M]-	411.09262	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.09935

197.3

[M+Na]+

434.08129

208.8

[M-H]-

410.08479

199.3

[M+NH4]+

429.12589

204.2

[M+K]+

450.05523

204.0

[M+H-H2O]+

394.08933

185.7

[M+HCOO]-

456.09027

200.8

[M+CH3COO]-

470.10592

204.7

[M+Na-2H]-

432.06674

199.1

[M]+

411.09152

198.9

[M]-

411.09262

198.9

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

Chembl162118

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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