CID 6436605

Diniconazole

Structural Information

Molecular Formula
C15H17Cl2N3O
SMILES
CC(C)(C)C(/C(=C\C1=C(C=C(C=C1)Cl)Cl)/N2C=NC=N2)O
InChI
InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+
InChIKey
FBOUIAKEJMZPQG-AWNIVKPZSA-N
Compound name
(E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

67
References

42051
Patents

325.07486 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.082136 173.6
[M+Na]+ 348.064078 182.2
[M-H]- 324.067584 174.7
[M+NH4]+ 343.108683 186.3
[M+K]+ 364.038018 175.5
[M+H-H2O]+ 308.072120 165.6
[M+HCOO]- 370.073061 179.9
[M+CH3COO]- 384.088711 202.7
[M+Na-2H]- 346.049526 173.9
[M]+ 325.07431142 176.0
[M]- 325.07540858 176.0
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