CID 136008534

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

Structural Information

Molecular Formula
C8H7N3O
SMILES
C1=CC=C(C(=C1)C2=NC=NN2)O
InChI
InChI=1S/C8H7N3O/c12-7-4-2-1-3-6(7)8-9-5-10-11-8/h1-5,12H,(H,9,10,11)
InChIKey
XOPCCOBUMDDPJG-UHFFFAOYSA-N
Compound name
2-(1H-1,2,4-triazol-5-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

48
Patents

161.05891 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.06619 131.3
[M+Na]+ 184.04813 140.6
[M-H]- 160.05163 131.9
[M+NH4]+ 179.09273 148.3
[M+K]+ 200.02207 136.6
[M+H-H2O]+ 144.05617 123.3
[M+HCOO]- 206.05711 151.7
[M+CH3COO]- 220.07276 144.1
[M+Na-2H]- 182.03358 138.3
[M]+ 161.05836 128.7
[M]- 161.05946 128.7
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