PubChemLite - 103661-08-1 (C24H25Cl2N3O5S)

Structural Information

Molecular Formula

SMILES

C1CS(=O)(=O)CCN1C2=CC=C(C=C2)OC[C@@H]3CO[C@@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl

InChI

InChI=1S/C24H25Cl2N3O5S/c25-18-1-6-22(23(26)13-18)24(16-28-8-7-27-17-28)33-15-21(34-24)14-32-20-4-2-19(3-5-20)29-9-11-35(30,31)12-10-29/h1-8,13,17,21H,9-12,14-16H2/t21-,24-/m1/s1

InChIKey

OUUIRYRNENEDNC-ZJSXRUAMSA-N

Compound name

4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,4-thiazinane 1,1-dioxide

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]+	538.09648	217.6
[M+Na]+	560.07842	226.2
[M-H]-	536.08192	230.4
[M+NH4]+	555.12302	225.0
[M+K]+	576.05236	223.0
[M+H-H2O]+	520.08646	208.3
[M+HCOO]-	582.08740	218.9
[M+CH3COO]-	596.10305	225.3
[M+Na-2H]-	558.06387	213.5
[M]+	537.08865	223.7
[M]-	537.08975	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.09648

217.6

[M+Na]+

560.07842

226.2

[M-H]-

536.08192

230.4

[M+NH4]+

555.12302

225.0

[M+K]+

576.05236

223.0

[M+H-H2O]+

520.08646

208.3

[M+HCOO]-

582.08740

218.9

[M+CH3COO]-

596.10305

225.3

[M+Na-2H]-

558.06387

213.5

[M]+

537.08865

223.7

[M]-

537.08975

223.7

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

103661-08-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe