CID 3007572

107658-85-5

Structural Information

Molecular Formula
C15H17Cl2N3O2
SMILES
CC(C)(C)C(=O)C(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O
InChI
InChI=1S/C15H17Cl2N3O2/c1-14(2,3)13(21)15(22,7-20-9-18-8-19-20)11-5-4-10(16)6-12(11)17/h4-6,8-9,22H,7H2,1-3H3
InChIKey
FABRZCZERVHQNC-UHFFFAOYSA-N
Compound name
2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.0698 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.07708 177.4
[M+Na]+ 364.05902 186.3
[M-H]- 340.06252 178.8
[M+NH4]+ 359.10362 189.4
[M+K]+ 380.03296 180.3
[M+H-H2O]+ 324.06706 169.6
[M+HCOO]- 386.06800 183.1
[M+CH3COO]- 400.08365 205.0
[M+Na-2H]- 362.04447 179.8
[M]+ 341.06925 181.2
[M]- 341.07035 181.2
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.