CID 3007611

107659-35-8

Structural Information

Molecular Formula
C17H12Cl3N3O2
SMILES
C1=CC(=CC=C1C(CN2C=NN=C2)(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(25,8-23-9-21-22-10-23)16(24)14-6-5-13(19)7-15(14)20/h1-7,9-10,25H,8H2
InChIKey
RZGGYANBKWXXOD-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-4-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

394.9995 Da
Monoisotopic Mass

3.5
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

literature stripe

Patent stripe

patents stripe