PubChemLite - 105219-61-2 (C22H24ClN5OS)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)CCC1=CC2=C(S1)N3C(=NN=C3CN=C2C4=CC=CC=C4Cl)C

InChI

InChI=1S/C22H24ClN5OS/c1-4-27(5-2)20(29)11-10-15-12-17-21(16-8-6-7-9-18(16)23)24-13-19-26-25-14(3)28(19)22(17)30-15/h6-9,12H,4-5,10-11,13H2,1-3H3

InChIKey

KJTAJZDUSSXHCO-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]-N,N-diethylpropanamide

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]+	442.14628	206.8
[M+Na]+	464.12822	217.9
[M-H]-	440.13172	214.4
[M+NH4]+	459.17282	218.7
[M+K]+	480.10216	215.4
[M+H-H2O]+	424.13626	196.7
[M+HCOO]-	486.13720	217.4
[M+CH3COO]-	500.15285	216.1
[M+Na-2H]-	462.11367	204.0
[M]+	441.13845	214.8
[M]-	441.13955	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.14628

206.8

[M+Na]+

464.12822

217.9

[M-H]-

440.13172

214.4

[M+NH4]+

459.17282

218.7

[M+K]+

480.10216

215.4

[M+H-H2O]+

424.13626

196.7

[M+HCOO]-

486.13720

217.4

[M+CH3COO]-

500.15285

216.1

[M+Na-2H]-

462.11367

204.0

[M]+

441.13845

214.8

[M]-

441.13955

214.8

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

105219-61-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe