CID 119361

Prothioconazole-desthio

Structural Information

Molecular Formula
C14H15Cl2N3O
SMILES
C1CC1(C(CC2=CC=CC=C2Cl)(CN3C=NC=N3)O)Cl
InChI
InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2
InChIKey
HHUQPWODPBDTLI-UHFFFAOYSA-N
Compound name
2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

17
References

363
Patents

311.0592 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.06648 168.8
[M+Na]+ 334.04842 178.8
[M-H]- 310.05192 172.6
[M+NH4]+ 329.09302 178.6
[M+K]+ 350.02236 172.1
[M+H-H2O]+ 294.05646 160.4
[M+HCOO]- 356.05740 177.7
[M+CH3COO]- 370.07305 178.4
[M+Na-2H]- 332.03387 173.2
[M]+ 311.05865 173.0
[M]- 311.05975 173.0
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

patents stripe