CID 3007586

107659-04-1

Structural Information

Molecular Formula
C16H20ClN3O2
SMILES
CCCCCC(CN1C=NC=N1)(C(=O)C2=CC=C(C=C2)Cl)O
InChI
InChI=1S/C16H20ClN3O2/c1-2-3-4-9-16(22,10-20-12-18-11-19-20)15(21)13-5-7-14(17)8-6-13/h5-8,11-12,22H,2-4,9-10H2,1H3
InChIKey
WAUPCDWFAMWPFD-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-2-hydroxy-2-(1,2,4-triazol-1-ylmethyl)heptan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.1244 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.13168 175.8
[M+Na]+ 344.11362 182.7
[M-H]- 320.11712 176.8
[M+NH4]+ 339.15822 187.7
[M+K]+ 360.08756 177.1
[M+H-H2O]+ 304.12166 166.7
[M+HCOO]- 366.12260 188.0
[M+CH3COO]- 380.13825 202.6
[M+Na-2H]- 342.09907 178.2
[M]+ 321.12385 179.2
[M]- 321.12495 179.2
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.