CID 139594214

Alpha-[2-(4-chlorophenyl)-2-oxoethyl]-alpha-phenyl-1h-1,2,4-triazole-1-propanenitrile

Structural Information

Molecular Formula
C19H15ClN4O
SMILES
C1=CC=C(C=C1)C(CC(=O)C2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N
InChI
InChI=1S/C19H15ClN4O/c20-17-8-6-15(7-9-17)18(25)10-19(11-21,12-24-14-22-13-23-24)16-4-2-1-3-5-16/h1-9,13-14H,10,12H2
InChIKey
AQQYGOKTYQRYOU-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-4-oxo-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

350.09344 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.10072 183.5
[M+Na]+ 373.08266 197.4
[M+NH4]+ 368.12726 186.8
[M+K]+ 389.05660 187.9
[M-H]- 349.08616 179.4
[M+Na-2H]- 371.06811 189.9
[M]+ 350.09289 183.8
[M]- 350.09399 183.8
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.