CID 137220811

M03 prothioconazole-trizolinone

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

327.05414 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.06142 172.8
[M+Na]+ 350.04336 187.5
[M+NH4]+ 345.08796 181.1
[M+K]+ 366.01730 182.1
[M-H]- 326.04686 180.8
[M+Na-2H]- 348.02881 183.2
[M]+ 327.05359 178.9
[M]- 327.05469 178.9
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

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