CID 3007587

107659-06-3

Structural Information

Molecular Formula
C14H15Cl2N3O2
SMILES
CCCC(CN1C=NC=N1)(C(=O)C2=C(C=C(C=C2)Cl)Cl)O
InChI
InChI=1S/C14H15Cl2N3O2/c1-2-5-14(21,7-19-9-17-8-18-19)13(20)11-4-3-10(15)6-12(11)16/h3-4,6,8-9,21H,2,5,7H2,1H3
InChIKey
RRNMRANBOUWEBU-UHFFFAOYSA-N
Compound name
1-(2,4-dichlorophenyl)-2-hydroxy-2-(1,2,4-triazol-1-ylmethyl)pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

327.05414 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.06142 172.1
[M+Na]+ 350.04336 181.0
[M-H]- 326.04686 173.1
[M+NH4]+ 345.08796 184.4
[M+K]+ 366.01730 174.7
[M+H-H2O]+ 310.05140 163.8
[M+HCOO]- 372.05234 179.7
[M+CH3COO]- 386.06799 202.2
[M+Na-2H]- 348.02881 174.0
[M]+ 327.05359 176.1
[M]- 327.05469 176.1
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

patents stripe