CID 5199040

3,4-diphenyl-4h-1,2,4-triazole

Structural Information

Molecular Formula
C14H11N3
SMILES
C1=CC=C(C=C1)C2=NN=CN2C3=CC=CC=C3
InChI
InChI=1S/C14H11N3/c1-3-7-12(8-4-1)14-16-15-11-17(14)13-9-5-2-6-10-13/h1-11H
InChIKey
WEIRTCYAWLTKFW-UHFFFAOYSA-N
Compound name
3,4-diphenyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

120
Patents

221.09529 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.10257 147.9
[M+Na]+ 244.08451 156.8
[M-H]- 220.08801 153.8
[M+NH4]+ 239.12911 163.3
[M+K]+ 260.05845 151.6
[M+H-H2O]+ 204.09255 137.6
[M+HCOO]- 266.09349 170.3
[M+CH3COO]- 280.10914 160.4
[M+Na-2H]- 242.06996 154.8
[M]+ 221.09474 146.9
[M]- 221.09584 146.9
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

patents stripe