CID 6537961

Triticonazole

Structural Information

Molecular Formula
C17H20ClN3O
SMILES
CC1(CC/C(=C\C2=CC=C(C=C2)Cl)/C1(CN3C=NC=N3)O)C
InChI
InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9+
InChIKey
PPDBOQMNKNNODG-NTEUORMPSA-N
Compound name
(5E)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

42
References

44476
Patents

317.1295 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.13678 172.4
[M+Na]+ 340.11872 182.0
[M-H]- 316.12222 177.5
[M+NH4]+ 335.16332 190.4
[M+K]+ 356.09266 175.3
[M+H-H2O]+ 300.12676 163.7
[M+HCOO]- 362.12770 186.3
[M+CH3COO]- 376.14335 183.2
[M+Na-2H]- 338.10417 172.8
[M]+ 317.12895 172.8
[M]- 317.13005 172.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.