PubChemLite - Web 2105 (C21H20ClN5O2S)

Structural Information

Molecular Formula

SMILES

C1COCCN1C(=O)CCC2=CC3=C(S2)N4C=NN=C4CN=C3C5=CC=CC=C5Cl

InChI

InChI=1S/C21H20ClN5O2S/c22-17-4-2-1-3-15(17)20-16-11-14(5-6-19(28)26-7-9-29-10-8-26)30-21(16)27-13-24-25-18(27)12-23-20/h1-4,11,13H,5-10,12H2

InChIKey

FKULYJQHZKBYIP-UHFFFAOYSA-N

Compound name

3-[7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-morpholin-4-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]+	442.10991	201.7
[M+Na]+	464.09185	212.0
[M-H]-	440.09535	209.3
[M+NH4]+	459.13645	209.8
[M+K]+	480.06579	209.4
[M+H-H2O]+	424.09989	190.4
[M+HCOO]-	486.10083	206.8
[M+CH3COO]-	500.11648	209.8
[M+Na-2H]-	462.07730	198.6
[M]+	441.10208	204.2
[M]-	441.10318	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.10991

201.7

[M+Na]+

464.09185

212.0

[M-H]-

440.09535

209.3

[M+NH4]+

459.13645

209.8

[M+K]+

480.06579

209.4

[M+H-H2O]+

424.09989

190.4

[M+HCOO]-

486.10083

206.8

[M+CH3COO]-

500.11648

209.8

[M+Na-2H]-

462.07730

198.6

[M]+

441.10208

204.2

[M]-

441.10318

204.2

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

Web 2105

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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