CID 855888

4-(3-phenyl-1h-1,2,4-triazol-5-yl)aniline

Structural Information

Molecular Formula
C14H12N4
SMILES
C1=CC=C(C=C1)C2=NNC(=N2)C3=CC=C(C=C3)N
InChI
InChI=1S/C14H12N4/c15-12-8-6-11(7-9-12)14-16-13(17-18-14)10-4-2-1-3-5-10/h1-9H,15H2,(H,16,17,18)
InChIKey
AEALBFAUDNCOAC-UHFFFAOYSA-N
Compound name
4-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

236.1062 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.11348 152.0
[M+Na]+ 259.09542 160.6
[M-H]- 235.09892 156.6
[M+NH4]+ 254.14002 165.9
[M+K]+ 275.06936 154.1
[M+H-H2O]+ 219.10346 142.1
[M+HCOO]- 281.10440 173.5
[M+CH3COO]- 295.12005 163.5
[M+Na-2H]- 257.08087 157.6
[M]+ 236.10565 148.2
[M]- 236.10675 148.2
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