PubChemLite - Chembl103808 (C21H19ClN4O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H19ClN4O2S/c1-3-26-19-16(21(27)25(2)17-9-10-18(22)24-20(17)26)11-14(12-23-19)13-29(28)15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3

InChIKey

PJHNLYXCFFTMJX-UHFFFAOYSA-N

Compound name

13-(benzenesulfinylmethyl)-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]+	427.09902	198.7
[M+Na]+	449.08096	209.6
[M-H]-	425.08446	203.2
[M+NH4]+	444.12556	206.8
[M+K]+	465.05490	206.5
[M+H-H2O]+	409.08900	188.0
[M+HCOO]-	471.08994	203.9
[M+CH3COO]-	485.10559	206.8
[M+Na-2H]-	447.06641	199.8
[M]+	426.09119	202.1
[M]-	426.09229	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.09902

198.7

[M+Na]+

449.08096

209.6

[M-H]-

425.08446

203.2

[M+NH4]+

444.12556

206.8

[M+K]+

465.05490

206.5

[M+H-H2O]+

409.08900

188.0

[M+HCOO]-

471.08994

203.9

[M+CH3COO]-

485.10559

206.8

[M+Na-2H]-

447.06641

199.8

[M]+

426.09119

202.1

[M]-

426.09229

202.1

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

Chembl103808

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe