PubChemLite - 103661-10-5 (C23H24Cl2N4O4S)

Structural Information

Molecular Formula

SMILES

C1CS(=O)CCN1C2=CC=C(C=C2)OC[C@@H]3CO[C@@](O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl

InChI

InChI=1S/C23H24Cl2N4O4S/c24-17-1-6-21(22(25)11-17)23(14-29-16-26-15-27-29)32-13-20(33-23)12-31-19-4-2-18(3-5-19)28-7-9-34(30)10-8-28/h1-6,11,15-16,20H,7-10,12-14H2/t20-,23-/m1/s1

InChIKey

UCIROMKTXYHXEI-NFBKMPQASA-N

Compound name

4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-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]+	523.09682	216.2
[M+Na]+	545.07876	224.2
[M-H]-	521.08226	227.4
[M+NH4]+	540.12336	220.9
[M+K]+	561.05270	220.3
[M+H-H2O]+	505.08680	205.6
[M+HCOO]-	567.08774	215.8
[M+CH3COO]-	581.10339	223.1
[M+Na-2H]-	543.06421	210.1
[M]+	522.08899	220.9
[M]-	522.09009	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.09682

216.2

[M+Na]+

545.07876

224.2

[M-H]-

521.08226

227.4

[M+NH4]+

540.12336

220.9

[M+K]+

561.05270

220.3

[M+H-H2O]+

505.08680

205.6

[M+HCOO]-

567.08774

215.8

[M+CH3COO]-

581.10339

223.1

[M+Na-2H]-

543.06421

210.1

[M]+

522.08899

220.9

[M]-

522.09009

220.9

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

103661-10-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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