PubChemLite - 113614-54-3 (C20H18Cl3N3O)

Structural Information

Molecular Formula

SMILES

CN1[C@](C[C@H](O1)C2=C(C=CC=C2Cl)Cl)(CN3C=CN=C3)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C20H18Cl3N3O/c1-25-20(12-26-10-9-24-13-26,14-5-7-15(21)8-6-14)11-18(27-25)19-16(22)3-2-4-17(19)23/h2-10,13,18H,11-12H2,1H3/t18-,20+/m0/s1

InChIKey

DLWGYWVYKHEBNZ-AZUAARDMSA-N

Compound name

(3S,5S)-3-(4-chlorophenyl)-5-(2,6-dichlorophenyl)-3-(imidazol-1-ylmethyl)-2-methyl-1,2-oxazolidine

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]+	422.05882	197.3
[M+Na]+	444.04076	207.6
[M-H]-	420.04426	204.8
[M+NH4]+	439.08536	208.6
[M+K]+	460.01470	200.6
[M+H-H2O]+	404.04880	186.2
[M+HCOO]-	466.04974	200.4
[M+CH3COO]-	480.06539	206.0
[M+Na-2H]-	442.02621	193.5
[M]+	421.05099	200.8
[M]-	421.05209	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.05882

197.3

[M+Na]+

444.04076

207.6

[M-H]-

420.04426

204.8

[M+NH4]+

439.08536

208.6

[M+K]+

460.01470

200.6

[M+H-H2O]+

404.04880

186.2

[M+HCOO]-

466.04974

200.4

[M+CH3COO]-

480.06539

206.0

[M+Na-2H]-

442.02621

193.5

[M]+

421.05099

200.8

[M]-

421.05209

200.8

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

113614-54-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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