CID 3007377

104940-86-5

Structural Information

Molecular Formula
C17H13N3O
SMILES
C=C(C(=O)C1=CC=C(C=C1)C2=CC=CC=C2)N3C=NC=N3
InChI
InChI=1S/C17H13N3O/c1-13(20-12-18-11-19-20)17(21)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-12H,1H2
InChIKey
SJLUISIQUMIWGM-UHFFFAOYSA-N
Compound name
1-(4-phenylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

275.10587 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.11315 163.2
[M+Na]+ 298.09509 170.5
[M-H]- 274.09859 169.0
[M+NH4]+ 293.13969 175.9
[M+K]+ 314.06903 165.1
[M+H-H2O]+ 258.10313 152.6
[M+HCOO]- 320.10407 183.2
[M+CH3COO]- 334.11972 174.1
[M+Na-2H]- 296.08054 166.3
[M]+ 275.10532 162.1
[M]- 275.10642 162.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.