CID 3007411

108664-39-7

Structural Information

Molecular Formula
C18H15N3O
SMILES
C=C(CN1C=NC=N1)C(=O)C2=CC=C(C=C2)C3=CC=CC=C3
InChI
InChI=1S/C18H15N3O/c1-14(11-21-13-19-12-20-21)18(22)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,12-13H,1,11H2
InChIKey
GUCFRKZROZBQQC-UHFFFAOYSA-N
Compound name
1-(4-phenylphenyl)-2-(1,2,4-triazol-1-ylmethyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

289.12152 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.12880 167.7
[M+Na]+ 312.11074 174.5
[M-H]- 288.11424 173.3
[M+NH4]+ 307.15534 179.8
[M+K]+ 328.08468 168.9
[M+H-H2O]+ 272.11878 156.8
[M+HCOO]- 334.11972 187.3
[M+CH3COO]- 348.13537 178.2
[M+Na-2H]- 310.09619 170.2
[M]+ 289.12097 166.9
[M]- 289.12207 166.9
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.