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]+ 344.01994 170.3
[M+Na]+ 366.00188 179.9
[M-H]- 342.00538 176.1
[M+NH4]+ 361.04648 182.6
[M+K]+ 381.97582 177.1
[M+H-H2O]+ 326.00992 162.6
[M+HCOO]- 388.01086 177.7
[M+CH3COO]- 402.02651 181.0
[M+Na-2H]- 363.98733 170.9
[M]+ 343.01211 174.7
[M]- 343.01321 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.