CID 86173

Difenoconazole

Structural Information

Molecular Formula
C19H17Cl2N3O3
SMILES
CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl
InChI
InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
InChIKey
BQYJATMQXGBDHF-UHFFFAOYSA-N
Compound name
1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

250
References

46299
Patents

405.0647 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.07198 191.2
[M+Na]+ 428.05392 201.2
[M-H]- 404.05742 201.0
[M+NH4]+ 423.09852 201.6
[M+K]+ 444.02786 197.1
[M+H-H2O]+ 388.06196 180.8
[M+HCOO]- 450.06290 199.7
[M+CH3COO]- 464.07855 201.3
[M+Na-2H]- 426.03937 190.5
[M]+ 405.06415 197.3
[M]- 405.06525 197.3
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

patents stripe