PubChemLite - Chembl162629 (C19H17ClN6OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H17ClN6OS/c1-3-26-17-14(19(27)25-16-11(2)4-15(20)24-18(16)26)5-12(6-23-17)9-28-13-7-21-10-22-8-13/h4-8,10H,3,9H2,1-2H3,(H,25,27)

InChIKey

UWBOVNUZRAIRLM-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-7-methyl-13-(pyrimidin-5-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]+	413.09458	197.3
[M+Na]+	435.07652	209.4
[M-H]-	411.08002	198.2
[M+NH4]+	430.12112	202.9
[M+K]+	451.05046	204.4
[M+H-H2O]+	395.08456	184.7
[M+HCOO]-	457.08550	199.9
[M+CH3COO]-	471.10115	204.4
[M+Na-2H]-	433.06197	199.5
[M]+	412.08675	199.0
[M]-	412.08785	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.09458

197.3

[M+Na]+

435.07652

209.4

[M-H]-

411.08002

198.2

[M+NH4]+

430.12112

202.9

[M+K]+

451.05046

204.4

[M+H-H2O]+

395.08456

184.7

[M+HCOO]-

457.08550

199.9

[M+CH3COO]-

471.10115

204.4

[M+Na-2H]-

433.06197

199.5

[M]+

412.08675

199.0

[M]-

412.08785

199.0

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

Chembl162629

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe