PubChemLite - Bdbm2058 (C20H18ClN5OS)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CSC4=CC=NC=C4)C

InChI

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

InChIKey

AHAQASQWEHMCHG-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-9-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	197.4
[M+Na]+	434.08129	209.3
[M-H]-	410.08479	200.5
[M+NH4]+	429.12589	204.9
[M+K]+	450.05523	205.1
[M+H-H2O]+	394.08933	185.3
[M+HCOO]-	456.09027	202.2
[M+CH3COO]-	470.10592	205.3
[M+Na-2H]-	432.06674	199.4
[M]+	411.09152	200.5
[M]-	411.09262	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.09935

197.4

[M+Na]+

434.08129

209.3

[M-H]-

410.08479

200.5

[M+NH4]+

429.12589

204.9

[M+K]+

450.05523

205.1

[M+H-H2O]+

394.08933

185.3

[M+HCOO]-

456.09027

202.2

[M+CH3COO]-

470.10592

205.3

[M+Na-2H]-

432.06674

199.4

[M]+

411.09152

200.5

[M]-

411.09262

200.5

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

Bdbm2058

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe