CID 3760

Isoconazole

Structural Information

Molecular Formula
C18H14Cl4N2O
SMILES
C1=CC(=C(C(=C1)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl
InChI
InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2
InChIKey
MPIPASJGOJYODL-UHFFFAOYSA-N
Compound name
1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]imidazole
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

131
References

17240
Patents

413.98602 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.993296 189.7
[M+Na]+ 436.975238 199.0
[M-H]- 412.978744 192.7
[M+NH4]+ 432.019843 200.2
[M+K]+ 452.949178 191.4
[M+H-H2O]+ 396.983280 180.4
[M+HCOO]- 458.984221 189.9
[M+CH3COO]- 472.999871 197.6
[M+Na-2H]- 434.960686 187.2
[M]+ 413.98547142 194.1
[M]- 413.98656858 194.1
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