PubChemLite - 113825-82-4 (C21H20ClN5O2S)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C=C(S3)CC(=O)N4CCOCC4)C(=NC2)C5=CC=CC=C5Cl

InChI

InChI=1S/C21H20ClN5O2S/c1-13-24-25-18-12-23-20(15-4-2-3-5-17(15)22)16-10-14(30-21(16)27(13)18)11-19(28)26-6-8-29-9-7-26/h2-5,10H,6-9,11-12H2,1H3

InChIKey

NTMMXSYCPSXHFZ-UHFFFAOYSA-N

Compound name

2-[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-morpholin-4-ylethanone

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	203.0
[M+Na]+	464.09185	214.1
[M-H]-	440.09535	211.0
[M+NH4]+	459.13645	211.4
[M+K]+	480.06579	211.5
[M+H-H2O]+	424.09989	192.0
[M+HCOO]-	486.10083	208.1
[M+CH3COO]-	500.11648	211.4
[M+Na-2H]-	462.07730	199.3
[M]+	441.10208	206.0
[M]-	441.10318	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.10991

203.0

[M+Na]+

464.09185

214.1

[M-H]-

440.09535

211.0

[M+NH4]+

459.13645

211.4

[M+K]+

480.06579

211.5

[M+H-H2O]+

424.09989

192.0

[M+HCOO]-

486.10083

208.1

[M+CH3COO]-

500.11648

211.4

[M+Na-2H]-

462.07730

199.3

[M]+

441.10208

206.0

[M]-

441.10318

206.0

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

113825-82-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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