PubChemLite - Schembl6710712 (C21H22ClN3O2S2)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1SC(=C2)CN3CCSCC3)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C21H22ClN3O2S2/c1-24-13-18(20(27)23-11-14-2-4-15(22)5-3-14)19(26)17-10-16(29-21(17)24)12-25-6-8-28-9-7-25/h2-5,10,13H,6-9,11-12H2,1H3,(H,23,27)

InChIKey

ZWIAIZZFWLQKDV-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-2-(thiomorpholin-4-ylmethyl)thieno[2,3-b]pyridine-5-carboxamide

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]+	448.09148	200.1
[M+Na]+	470.07342	209.1
[M-H]-	446.07692	207.9
[M+NH4]+	465.11802	211.1
[M+K]+	486.04736	200.7
[M+H-H2O]+	430.08146	192.8
[M+HCOO]-	492.08240	204.9
[M+CH3COO]-	506.09805	208.6
[M+Na-2H]-	468.05887	198.1
[M]+	447.08365	204.7
[M]-	447.08475	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.09148

200.1

[M+Na]+

470.07342

209.1

[M-H]-

446.07692

207.9

[M+NH4]+

465.11802

211.1

[M+K]+

486.04736

200.7

[M+H-H2O]+

430.08146

192.8

[M+HCOO]-

492.08240

204.9

[M+CH3COO]-

506.09805

208.6

[M+Na-2H]-

468.05887

198.1

[M]+

447.08365

204.7

[M]-

447.08475

204.7

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

Schembl6710712

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe