CID 25239502

4-(4h-1,2,4-triazol-4-yl)phenol

Structural Information

Molecular Formula
C8H7N3O
SMILES
C1=CC(=CC=C1N2C=NN=C2)O
InChI
InChI=1S/C8H7N3O/c12-8-3-1-7(2-4-8)11-5-9-10-6-11/h1-6,12H
InChIKey
RIBPDWQKLGLSLS-UHFFFAOYSA-N
Compound name
4-(1,2,4-triazol-4-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

161.05891 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.06619 130.7
[M+Na]+ 184.04813 140.4
[M-H]- 160.05163 132.7
[M+NH4]+ 179.09273 148.4
[M+K]+ 200.02207 137.3
[M+H-H2O]+ 144.05617 122.4
[M+HCOO]- 206.05711 152.6
[M+CH3COO]- 220.07276 144.1
[M+Na-2H]- 182.03358 138.1
[M]+ 161.05836 129.9
[M]- 161.05946 129.9
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