PubChemLite - Bdbm2056 (C21H19ClN4O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H19ClN4O3S/c1-3-26-19-16(21(27)25(2)17-9-10-18(22)24-20(17)26)11-14(12-23-19)13-30(28,29)15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3

InChIKey

JWDXFZMJSOKLBM-UHFFFAOYSA-N

Compound name

13-(benzenesulfonylmethyl)-5-chloro-2-ethyl-9-methyl-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]+	443.09392	205.8
[M+Na]+	465.07586	217.1
[M-H]-	441.07936	210.6
[M+NH4]+	460.12046	213.2
[M+K]+	481.04980	214.4
[M+H-H2O]+	425.08390	195.2
[M+HCOO]-	487.08484	210.6
[M+CH3COO]-	501.10049	213.7
[M+Na-2H]-	463.06131	208.6
[M]+	442.08609	209.8
[M]-	442.08719	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.09392

205.8

[M+Na]+

465.07586

217.1

[M-H]-

441.07936

210.6

[M+NH4]+

460.12046

213.2

[M+K]+

481.04980

214.4

[M+H-H2O]+

425.08390

195.2

[M+HCOO]-

487.08484

210.6

[M+CH3COO]-

501.10049

213.7

[M+Na-2H]-

463.06131

208.6

[M]+

442.08609

209.8

[M]-

442.08719

209.8

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

Bdbm2056

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe