CID 3007574

107658-87-7

Structural Information

Molecular Formula
C16H17Cl2N3O2
SMILES
C1CCC(C1)C(=O)C(CN2C=NC=N2)(C3=C(C=C(C=C3)Cl)Cl)O
InChI
InChI=1S/C16H17Cl2N3O2/c17-12-5-6-13(14(18)7-12)16(23,8-21-10-19-9-20-21)15(22)11-3-1-2-4-11/h5-7,9-11,23H,1-4,8H2
InChIKey
WCMIQMUWHYYLEZ-UHFFFAOYSA-N
Compound name
1-cyclopentyl-2-(2,4-dichlorophenyl)-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

353.0698 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.07708 181.5
[M+Na]+ 376.05902 188.5
[M-H]- 352.06252 185.3
[M+NH4]+ 371.10362 193.8
[M+K]+ 392.03296 182.2
[M+H-H2O]+ 336.06706 172.2
[M+HCOO]- 398.06800 187.7
[M+CH3COO]- 412.08365 204.9
[M+Na-2H]- 374.04447 179.7
[M]+ 353.06925 181.8
[M]- 353.07035 181.8
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.