CID 3007552

107658-66-2

Structural Information

Molecular Formula
C17H12Cl3N3O2
SMILES
C1=CC(=CC=C1C(CN2C=NC=N2)(C(=O)C3=C(C=C(C=C3)Cl)Cl)O)Cl
InChI
InChI=1S/C17H12Cl3N3O2/c18-12-3-1-11(2-4-12)17(25,8-23-10-21-9-22-23)16(24)14-6-5-13(19)7-15(14)20/h1-7,9-10,25H,8H2
InChIKey
BWPJNXXXXDXZIJ-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-1-(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

1
Patents

394.9995 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.00678 184.9
[M+Na]+ 417.98872 194.3
[M-H]- 393.99222 187.9
[M+NH4]+ 413.03332 194.2
[M+K]+ 433.96266 186.7
[M+H-H2O]+ 377.99676 175.3
[M+HCOO]- 439.99770 187.2
[M+CH3COO]- 454.01335 193.3
[M+Na-2H]- 415.97417 185.7
[M]+ 394.99895 188.3
[M]- 395.00005 188.3
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.