CID 12056845

1-(4-bromophenyl)-1h-pyrazol-3-ol

Structural Information

Molecular Formula
C9H7BrN2O
SMILES
C1=CC(=CC=C1N2C=CC(=O)N2)Br
InChI
InChI=1S/C9H7BrN2O/c10-7-1-3-8(4-2-7)12-6-5-9(13)11-12/h1-6H,(H,11,13)
InChIKey
AIQKPBULDITRRA-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-1H-pyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

237.97418 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.981456 140.6
[M+Na]+ 260.963398 154.0
[M-H]- 236.966904 146.9
[M+NH4]+ 256.008003 160.7
[M+K]+ 276.937338 142.0
[M+H-H2O]+ 220.971440 140.0
[M+HCOO]- 282.972381 161.5
[M+CH3COO]- 296.988031 155.9
[M+Na-2H]- 258.948846 147.9
[M]+ 237.97363142 158.2
[M]- 237.97472858 158.2
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