CID 177546094

3-hydroxydifenoconazole

Structural Information

Molecular Formula
C19H17Cl2N3O4
SMILES
CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=C(C=C(C=C4)Cl)O)Cl
InChI
InChI=1S/C19H17Cl2N3O4/c1-12-8-26-19(28-12,9-24-11-22-10-23-24)15-4-3-14(7-16(15)21)27-18-5-2-13(20)6-17(18)25/h2-7,10-12,25H,8-9H2,1H3
InChIKey
ODYMAPXXFNVTBU-UHFFFAOYSA-N
Compound name
5-chloro-2-[3-chloro-4-[4-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]phenoxy]phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

421.0596 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.06688 193.1
[M+Na]+ 444.04882 203.3
[M-H]- 420.05232 202.2
[M+NH4]+ 439.09342 202.4
[M+K]+ 460.02276 199.2
[M+H-H2O]+ 404.05686 183.6
[M+HCOO]- 466.05780 200.4
[M+CH3COO]- 480.07345 202.8
[M+Na-2H]- 442.03427 191.9
[M]+ 421.05905 199.4
[M]- 421.06015 199.4
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

No patent data available for this compound.