CID 155884399

Propiconazole tp1

Structural Information

Molecular Formula
C13H11Cl2N3O4
SMILES
C1[C@H](O[C@@](O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C13H11Cl2N3O4/c14-8-1-2-9(10(15)3-8)13(5-18-7-16-6-17-18)21-4-11(22-13)12(19)20/h1-3,6-7,11H,4-5H2,(H,19,20)/t11-,13-/m0/s1
InChIKey
NUAGPTNJVDKMOR-AAEUAGOBSA-N
Compound name
(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

343.01266 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.019936 170.3
[M+Na]+ 366.001878 179.9
[M-H]- 342.005384 176.1
[M+NH4]+ 361.046483 182.6
[M+K]+ 381.975818 177.1
[M+H-H2O]+ 326.009920 162.6
[M+HCOO]- 388.010861 177.7
[M+CH3COO]- 402.026511 181.0
[M+Na-2H]- 363.987326 170.9
[M]+ 343.01211142 174.7
[M]- 343.01320858 174.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.