CID 139594214

146887-34-5

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
4
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 185.8
[M+Na]+ 373.08266 194.8
[M-H]- 349.08616 188.2
[M+NH4]+ 368.12726 194.4
[M+K]+ 389.05660 186.1
[M+H-H2O]+ 333.09070 167.7
[M+HCOO]- 395.09164 195.8
[M+CH3COO]- 409.10729 193.0
[M+Na-2H]- 371.06811 187.7
[M]+ 350.09289 181.8
[M]- 350.09399 181.8
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.