CID 139595629

Prothioconazole metabolite

Structural Information

Molecular Formula
C14H15Cl2N3O2
SMILES
C1CC1(C(CC2=C(C=CC=C2Cl)O)(CN3C=NC=N3)O)Cl
InChI
InChI=1S/C14H15Cl2N3O2/c15-11-2-1-3-12(20)10(11)6-14(21,13(16)4-5-13)7-19-9-17-8-18-19/h1-3,8-9,20-21H,4-7H2
InChIKey
JQRBOBUTGZOYBJ-UHFFFAOYSA-N
Compound name
3-chloro-2-[2-(1-chlorocyclopropyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

327.05414 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.06142 173.1
[M+Na]+ 350.04336 187.8
[M+NH4]+ 345.08796 181.6
[M+K]+ 366.01730 182.4
[M-H]- 326.04686 181.3
[M+Na-2H]- 348.02881 183.6
[M]+ 327.05359 179.3
[M]- 327.05469 179.3
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.