PubChemLite - 103681-71-6 (C24H25Cl2N3O3S)

Structural Information

Molecular Formula

SMILES

C1CSCCN1C2=CC=C(C=C2)OC[C@@H]3CO[C@@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl

InChI

InChI=1S/C24H25Cl2N3O3S/c25-18-1-6-22(23(26)13-18)24(16-28-8-7-27-17-28)31-15-21(32-24)14-30-20-4-2-19(3-5-20)29-9-11-33-12-10-29/h1-8,13,17,21H,9-12,14-16H2/t21-,24-/m1/s1

InChIKey

BMALQBLLUDIWLW-ZJSXRUAMSA-N

Compound name

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

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]+	506.10665	215.1
[M+Na]+	528.08859	222.2
[M-H]-	504.09209	227.0
[M+NH4]+	523.13319	221.9
[M+K]+	544.06253	218.0
[M+H-H2O]+	488.09663	205.0
[M+HCOO]-	550.09757	215.5
[M+CH3COO]-	564.11322	222.3
[M+Na-2H]-	526.07404	209.2
[M]+	505.09882	218.9
[M]-	505.09992	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.10665

215.1

[M+Na]+

528.08859

222.2

[M-H]-

504.09209

227.0

[M+NH4]+

523.13319

221.9

[M+K]+

544.06253

218.0

[M+H-H2O]+

488.09663

205.0

[M+HCOO]-

550.09757

215.5

[M+CH3COO]-

564.11322

222.3

[M+Na-2H]-

526.07404

209.2

[M]+

505.09882

218.9

[M]-

505.09992

218.9

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

103681-71-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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