CID 65347931

1487824-34-9

Structural Information

Molecular Formula
C9H8BrN3O
SMILES
CC1=NN(C(=O)C1)C2=NC=C(C=C2)Br
InChI
InChI=1S/C9H8BrN3O/c1-6-4-9(14)13(12-6)8-3-2-7(10)5-11-8/h2-3,5H,4H2,1H3
InChIKey
NSJVMAXCXXYWOY-UHFFFAOYSA-N
Compound name
2-(5-bromopyridin-2-yl)-5-methyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.98508 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.99236 144.0
[M+Na]+ 275.97430 157.8
[M-H]- 251.97780 150.3
[M+NH4]+ 271.01890 163.1
[M+K]+ 291.94824 146.7
[M+H-H2O]+ 235.98234 142.7
[M+HCOO]- 297.98328 163.8
[M+CH3COO]- 311.99893 190.0
[M+Na-2H]- 273.95975 150.2
[M]+ 252.98453 163.0
[M]- 252.98563 163.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.