PubChemLite - Bdbm2057 (C19H17ClN6OS)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CSC4=NC=CC=N4)C

InChI

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

InChIKey

RBFYUIXVWQHOIR-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-9-methyl-13-(pyrimidin-2-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	209.8
[M-H]-	411.08002	199.4
[M+NH4]+	430.12112	203.5
[M+K]+	451.05046	205.4
[M+H-H2O]+	395.08456	184.3
[M+HCOO]-	457.08550	201.2
[M+CH3COO]-	471.10115	204.9
[M+Na-2H]-	433.06197	199.7
[M]+	412.08675	200.5
[M]-	412.08785	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.09458

197.3

[M+Na]+

435.07652

209.8

[M-H]-

411.08002

199.4

[M+NH4]+

430.12112

203.5

[M+K]+

451.05046

205.4

[M+H-H2O]+

395.08456

184.3

[M+HCOO]-

457.08550

201.2

[M+CH3COO]-

471.10115

204.9

[M+Na-2H]-

433.06197

199.7

[M]+

412.08675

200.5

[M]-

412.08785

200.5

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

Bdbm2057

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe