PubChemLite - 1,3-dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1h-1,2,4-triazol-1-ylmethyl)-, 4-(4-methylbenzenesulfonate), (2r,4r)-rel- (C20H19Cl2N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC[C@H]2CO[C@](O2)(CN3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C20H19Cl2N3O5S/c1-14-2-5-17(6-3-14)31(26,27)29-10-16-9-28-20(30-16,11-25-13-23-12-24-25)18-7-4-15(21)8-19(18)22/h2-8,12-13,16H,9-11H2,1H3/t16-,20+/m1/s1

InChIKey

USLNGHIZGCHFQQ-UZLBHIALSA-N

Compound name

[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

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]+	484.04952	206.9
[M+Na]+	506.03146	217.2
[M-H]-	482.03496	218.0
[M+NH4]+	501.07606	215.2
[M+K]+	522.00540	214.3
[M+H-H2O]+	466.03950	199.2
[M+HCOO]-	528.04044	210.5
[M+CH3COO]-	542.05609	216.3
[M+Na-2H]-	504.01691	205.9
[M]+	483.04169	216.6
[M]-	483.04279	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.04952

206.9

[M+Na]+

506.03146

217.2

[M-H]-

482.03496

218.0

[M+NH4]+

501.07606

215.2

[M+K]+

522.00540

214.3

[M+H-H2O]+

466.03950

199.2

[M+HCOO]-

528.04044

210.5

[M+CH3COO]-

542.05609

216.3

[M+Na-2H]-

504.01691

205.9

[M]+

483.04169

216.6

[M]-

483.04279

216.6

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

1,3-dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1h-1,2,4-triazol-1-ylmethyl)-, 4-(4-methylbenzenesulfonate), (2r,4r)-rel-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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