CID 3007589

107659-09-6

Structural Information

Molecular Formula
C16H18ClN3O2
SMILES
C1CCC(C1)C(CN2C=NC=N2)(C(=O)C3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C16H18ClN3O2/c17-14-7-5-12(6-8-14)15(21)16(22,13-3-1-2-4-13)9-20-11-18-10-19-20/h5-8,10-11,13,22H,1-4,9H2
InChIKey
XTBBDTROSJNCDT-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-2-cyclopentyl-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

319.10876 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.11604 174.5
[M+Na]+ 342.09798 180.3
[M-H]- 318.10148 178.7
[M+NH4]+ 337.14258 187.5
[M+K]+ 358.07192 175.2
[M+H-H2O]+ 302.10602 165.0
[M+HCOO]- 364.10696 185.9
[M+CH3COO]- 378.12261 199.5
[M+Na-2H]- 340.08343 174.3
[M]+ 319.10821 173.4
[M]- 319.10931 173.4
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.