PubChemLite - 113825-87-9 (C22H21Cl2N5O2S)

Structural Information

Molecular Formula

SMILES

C1COCCN1C(=O)CCC2=CC3=C(S2)N4C(=NN=C4CCl)CN=C3C5=CC=CC=C5Cl

InChI

InChI=1S/C22H21Cl2N5O2S/c23-12-18-26-27-19-13-25-21(15-3-1-2-4-17(15)24)16-11-14(32-22(16)29(18)19)5-6-20(30)28-7-9-31-10-8-28/h1-4,11H,5-10,12-13H2

InChIKey

PFZKUCAHSWHOCZ-UHFFFAOYSA-N

Compound name

3-[13-(chloromethyl)-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]+	490.08658	210.2
[M+Na]+	512.06852	221.5
[M-H]-	488.07202	217.0
[M+NH4]+	507.11312	217.3
[M+K]+	528.04246	218.6
[M+H-H2O]+	472.07656	198.1
[M+HCOO]-	534.07750	210.2
[M+CH3COO]-	548.09315	217.5
[M+Na-2H]-	510.05397	205.6
[M]+	489.07875	214.2
[M]-	489.07985	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.08658

210.2

[M+Na]+

512.06852

221.5

[M-H]-

488.07202

217.0

[M+NH4]+

507.11312

217.3

[M+K]+

528.04246

218.6

[M+H-H2O]+

472.07656

198.1

[M+HCOO]-

534.07750

210.2

[M+CH3COO]-

548.09315

217.5

[M+Na-2H]-

510.05397

205.6

[M]+

489.07875

214.2

[M]-

489.07985

214.2

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

113825-87-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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