PubChemLite - 105219-66-7 (C23H24ClN5OS)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C=C(S3)CCC(=O)N4CCCCC4)C(=NC2)C5=CC=CC=C5Cl

InChI

InChI=1S/C23H24ClN5OS/c1-15-26-27-20-14-25-22(17-7-3-4-8-19(17)24)18-13-16(31-23(18)29(15)20)9-10-21(30)28-11-5-2-6-12-28/h3-4,7-8,13H,2,5-6,9-12,14H2,1H3

InChIKey

ZWUMCOQJMUYQBM-UHFFFAOYSA-N

Compound name

3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-piperidin-1-ylpropan-1-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]+	454.14628	208.9
[M+Na]+	476.12822	219.2
[M-H]-	452.13172	215.9
[M+NH4]+	471.17282	218.0
[M+K]+	492.10216	214.6
[M+H-H2O]+	436.13626	197.2
[M+HCOO]-	498.13720	213.9
[M+CH3COO]-	512.15285	216.5
[M+Na-2H]-	474.11367	204.1
[M]+	453.13845	210.7
[M]-	453.13955	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.14628

208.9

[M+Na]+

476.12822

219.2

[M-H]-

452.13172

215.9

[M+NH4]+

471.17282

218.0

[M+K]+

492.10216

214.6

[M+H-H2O]+

436.13626

197.2

[M+HCOO]-

498.13720

213.9

[M+CH3COO]-

512.15285

216.5

[M+Na-2H]-

474.11367

204.1

[M]+

453.13845

210.7

[M]-

453.13955

210.7

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

105219-66-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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