CID 17174911

3-(4h-1,2,4-triazol-4-yl)phenol

Structural Information

Molecular Formula
C8H7N3O
SMILES
C1=CC(=CC(=C1)O)N2C=NN=C2
InChI
InChI=1S/C8H7N3O/c12-8-3-1-2-7(4-8)11-5-9-10-6-11/h1-6,12H
InChIKey
HGYDYAJSQGPQKI-UHFFFAOYSA-N
Compound name
3-(1,2,4-triazol-4-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

161.05891 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.066186 130.7
[M+Na]+ 184.048128 140.4
[M-H]- 160.051634 132.7
[M+NH4]+ 179.092733 148.4
[M+K]+ 200.022068 137.3
[M+H-H2O]+ 144.056170 122.4
[M+HCOO]- 206.057111 152.6
[M+CH3COO]- 220.072761 144.1
[M+Na-2H]- 182.033576 138.1
[M]+ 161.05836142 129.9
[M]- 161.05945858 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