CID 508518

389826-91-9

Structural Information

Molecular Formula
C18H14N4O
SMILES
C1=CC=C(C=C1)C2=C(C=NO2)C(C3=CC=CC=C3)N4C=NC=N4
InChI
InChI=1S/C18H14N4O/c1-3-7-14(8-4-1)17(22-13-19-12-20-22)16-11-21-23-18(16)15-9-5-2-6-10-15/h1-13,17H
InChIKey
DWKXFDRHBJUHGL-UHFFFAOYSA-N
Compound name
5-phenyl-4-[phenyl(1,2,4-triazol-1-yl)methyl]-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.11676 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.12404 166.0
[M+Na]+ 325.10598 174.8
[M-H]- 301.10948 175.0
[M+NH4]+ 320.15058 176.6
[M+K]+ 341.07992 170.4
[M+H-H2O]+ 285.11402 154.7
[M+HCOO]- 347.11496 187.3
[M+CH3COO]- 361.13061 177.5
[M+Na-2H]- 323.09143 169.9
[M]+ 302.11621 167.9
[M]- 302.11731 167.9
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.