PubChemLite - 107741-33-3 (C17H12Cl2FN3O3S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1[C@@H]2[C@@](OS(=O)O2)(CN3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl)F

InChI

InChI=1S/C17H12Cl2FN3O3S/c18-12-3-6-14(15(19)7-12)17(8-23-10-21-9-22-23)16(25-27(24)26-17)11-1-4-13(20)5-2-11/h1-7,9-10,16H,8H2/t16-,17-,27?/m1/s1

InChIKey

VCUMMMWADRYJCL-RSCHEWFFSA-N

Compound name

(4S,5R)-4-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3,2-dioxathiolane 2-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]+	428.00331	190.7
[M+Na]+	449.98525	203.5
[M-H]-	425.98875	200.7
[M+NH4]+	445.02985	201.7
[M+K]+	465.95919	199.0
[M+H-H2O]+	409.99329	182.2
[M+HCOO]-	471.99423	195.3
[M+CH3COO]-	486.00988	201.4
[M+Na-2H]-	447.97070	187.8
[M]+	426.99548	197.6
[M]-	426.99658	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.00331

190.7

[M+Na]+

449.98525

203.5

[M-H]-

425.98875

200.7

[M+NH4]+

445.02985

201.7

[M+K]+

465.95919

199.0

[M+H-H2O]+

409.99329

182.2

[M+HCOO]-

471.99423

195.3

[M+CH3COO]-

486.00988

201.4

[M+Na-2H]-

447.97070

187.8

[M]+

426.99548

197.6

[M]-

426.99658

197.6

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

107741-33-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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