CID 53439601

3-(1h-pyrazol-3-yl)phenol

Structural Information

Molecular Formula
C9H8N2O
SMILES
C1=CC(=CC(=C1)O)C2=CC=NN2
InChI
InChI=1S/C9H8N2O/c12-8-3-1-2-7(6-8)9-4-5-10-11-9/h1-6,12H,(H,10,11)
InChIKey
ITAXMMKXGBJBHQ-UHFFFAOYSA-N
Compound name
3-(1H-pyrazol-5-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

160.06366 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.07094 131.2
[M+Na]+ 183.05288 140.0
[M-H]- 159.05638 133.1
[M+NH4]+ 178.09748 149.7
[M+K]+ 199.02682 136.0
[M+H-H2O]+ 143.06092 124.0
[M+HCOO]- 205.06186 152.7
[M+CH3COO]- 219.07751 144.3
[M+Na-2H]- 181.03833 137.8
[M]+ 160.06311 128.4
[M]- 160.06421 128.4
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