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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.