PubChemLite - Schembl17113653 (C20H21Cl2N3O5S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)OC1=C(C(=CC=C1)Cl)C2CC(=NO2)C3=CSC(=N3)C4CCN(CC4)C(=O)CCl

InChI

InChI=1S/C20H21Cl2N3O5S2/c1-32(27,28)30-16-4-2-3-13(22)19(16)17-9-14(24-29-17)15-11-31-20(23-15)12-5-7-25(8-6-12)18(26)10-21/h2-4,11-12,17H,5-10H2,1H3

InChIKey

DBRRIXVCVVWMSZ-UHFFFAOYSA-N

Compound name

[3-chloro-2-[3-[2-[1-(2-chloroacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl] methanesulfonate

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]+	518.03725	215.8
[M+Na]+	540.01919	224.0
[M-H]-	516.02269	225.8
[M+NH4]+	535.06379	222.8
[M+K]+	555.99313	219.7
[M+H-H2O]+	500.02723	209.9
[M+HCOO]-	562.02817	212.5
[M+CH3COO]-	576.04382	223.2
[M+Na-2H]-	538.00464	209.5
[M]+	517.02942	222.3
[M]-	517.03052	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.03725

215.8

[M+Na]+

540.01919

224.0

[M-H]-

516.02269

225.8

[M+NH4]+

535.06379

222.8

[M+K]+

555.99313

219.7

[M+H-H2O]+

500.02723

209.9

[M+HCOO]-

562.02817

212.5

[M+CH3COO]-

576.04382

223.2

[M+Na-2H]-

538.00464

209.5

[M]+

517.02942

222.3

[M]-

517.03052

222.3

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

Schembl17113653

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe