CID 3007561

107658-75-3

Structural Information

Molecular Formula
C17H14ClN3O2
SMILES
C1=CC=C(C=C1)C(=O)C(CN2C=NC=N2)(C3=CC=CC=C3Cl)O
InChI
InChI=1S/C17H14ClN3O2/c18-15-9-5-4-8-14(15)17(23,10-21-12-19-11-20-21)16(22)13-6-2-1-3-7-13/h1-9,11-12,23H,10H2
InChIKey
SEZMDUSABKRAMP-UHFFFAOYSA-N
Compound name
2-(2-chlorophenyl)-2-hydroxy-1-phenyl-3-(1,2,4-triazol-1-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.07745 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.08473 174.1
[M+Na]+ 350.06667 181.8
[M-H]- 326.07017 178.6
[M+NH4]+ 345.11127 185.0
[M+K]+ 366.04061 175.3
[M+H-H2O]+ 310.07471 164.0
[M+HCOO]- 372.07565 187.1
[M+CH3COO]- 386.09130 183.9
[M+Na-2H]- 348.05212 178.3
[M]+ 327.07690 175.4
[M]- 327.07800 175.4
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.