CID 3007591

107659-13-2

Structural Information

Molecular Formula
C17H20ClN3O2
SMILES
C1CCC(CC1)C(CN2C=NC=N2)(C(=O)C3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C17H20ClN3O2/c18-15-8-6-13(7-9-15)16(22)17(23,10-21-12-19-11-20-21)14-4-2-1-3-5-14/h6-9,11-12,14,23H,1-5,10H2
InChIKey
OLEUIBGXEIXICZ-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-2-cyclohexyl-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.1244 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.13168 177.9
[M+Na]+ 356.11362 182.5
[M-H]- 332.11712 181.2
[M+NH4]+ 351.15822 188.3
[M+K]+ 372.08756 176.7
[M+H-H2O]+ 316.12166 167.7
[M+HCOO]- 378.12260 186.7
[M+CH3COO]- 392.13825 202.7
[M+Na-2H]- 354.09907 179.0
[M]+ 333.12385 174.9
[M]- 333.12495 174.9
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.