CID 20070433

Difenoconazole-alcohol

Structural Information

Molecular Formula
C16H13Cl2N3O2
SMILES
C1=CC(=CC=C1OC2=CC(=C(C=C2)C(CN3C=NC=N3)O)Cl)Cl
InChI
InChI=1S/C16H13Cl2N3O2/c17-11-1-3-12(4-2-11)23-13-5-6-14(15(18)7-13)16(22)8-21-10-19-9-20-21/h1-7,9-10,16,22H,8H2
InChIKey
NBYSKMWDHCZSIP-UHFFFAOYSA-N
Compound name
1-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

20
Patents

349.03848 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.04576 174.6
[M+Na]+ 372.02770 184.2
[M-H]- 348.03120 178.7
[M+NH4]+ 367.07230 185.7
[M+K]+ 388.00164 177.1
[M+H-H2O]+ 332.03574 164.7
[M+HCOO]- 394.03668 184.3
[M+CH3COO]- 408.05233 184.6
[M+Na-2H]- 370.01315 176.3
[M]+ 349.03793 178.7
[M]- 349.03903 178.7
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