PubChemLite - 103661-07-0 (C24H25Cl2N3O4S)

Structural Information

Molecular Formula

SMILES

C1CS(=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/C24H25Cl2N3O4S/c25-18-1-6-22(23(26)13-18)24(16-28-8-7-27-17-28)32-15-21(33-24)14-31-20-4-2-19(3-5-20)29-9-11-34(30)12-10-29/h1-8,13,17,21H,9-12,14-16H2/t21-,24-/m1/s1

InChIKey

VVKGEAZPMUJRLR-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-oxide

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]+	522.10158	218.4
[M+Na]+	544.08352	226.1
[M-H]-	520.08702	230.8
[M+NH4]+	539.12812	224.6
[M+K]+	560.05746	222.2
[M+H-H2O]+	504.09156	208.7
[M+HCOO]-	566.09250	219.1
[M+CH3COO]-	580.10815	225.7
[M+Na-2H]-	542.06897	212.2
[M]+	521.09375	223.3
[M]-	521.09485	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.10158

218.4

[M+Na]+

544.08352

226.1

[M-H]-

520.08702

230.8

[M+NH4]+

539.12812

224.6

[M+K]+

560.05746

222.2

[M+H-H2O]+

504.09156

208.7

[M+HCOO]-

566.09250

219.1

[M+CH3COO]-

580.10815

225.7

[M+Na-2H]-

542.06897

212.2

[M]+

521.09375

223.3

[M]-

521.09485

223.3

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

103661-07-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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