PubChemLite - 103661-11-6 (C23H24Cl2N4O5S)

Structural Information

Molecular Formula

SMILES

C1CS(=O)(=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/C23H24Cl2N4O5S/c24-17-1-6-21(22(25)11-17)23(14-29-16-26-15-27-29)33-13-20(34-23)12-32-19-4-2-18(3-5-19)28-7-9-35(30,31)10-8-28/h1-6,11,15-16,20H,7-10,12-14H2/t20-,23-/m1/s1

InChIKey

NXNZKDHSGPOMKE-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 1,1-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]+	539.09178	215.2
[M+Na]+	561.07372	224.0
[M-H]-	537.07722	226.8
[M+NH4]+	556.11832	221.1
[M+K]+	577.04766	220.9
[M+H-H2O]+	521.08176	205.0
[M+HCOO]-	583.08270	215.4
[M+CH3COO]-	597.09835	222.6
[M+Na-2H]-	559.05917	211.2
[M]+	538.08395	221.1
[M]-	538.08505	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.09178

215.2

[M+Na]+

561.07372

224.0

[M-H]-

537.07722

226.8

[M+NH4]+

556.11832

221.1

[M+K]+

577.04766

220.9

[M+H-H2O]+

521.08176

205.0

[M+HCOO]-

583.08270

215.4

[M+CH3COO]-

597.09835

222.6

[M+Na-2H]-

559.05917

211.2

[M]+

538.08395

221.1

[M]-

538.08505

221.1

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

103661-11-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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