CID 838844

4-bromo-2-(1h-pyrazol-3-yl)phenol

Structural Information

Molecular Formula
C9H7BrN2O
SMILES
C1=CC(=C(C=C1Br)C2=CC=NN2)O
InChI
InChI=1S/C9H7BrN2O/c10-6-1-2-9(13)7(5-6)8-3-4-11-12-8/h1-5,13H,(H,11,12)
InChIKey
PNIKRSVKWZRJOK-UHFFFAOYSA-N
Compound name
4-bromo-2-(1H-pyrazol-5-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

9
Patents

237.97418 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.981456 142.3
[M+Na]+ 260.963398 154.9
[M-H]- 236.966904 147.2
[M+NH4]+ 256.008003 161.7
[M+K]+ 276.937338 142.6
[M+H-H2O]+ 220.971440 141.7
[M+HCOO]- 282.972381 161.5
[M+CH3COO]- 296.988031 156.9
[M+Na-2H]- 258.948846 149.1
[M]+ 237.97363142 158.8
[M]- 237.97472858 158.8
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