CID 138991515

Methyl 4-bromo-5-hydroxy-1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula
C5H5BrN2O3
SMILES
COC(=O)C1=C(C(=O)NN1)Br
InChI
InChI=1S/C5H5BrN2O3/c1-11-5(10)3-2(6)4(9)8-7-3/h1H3,(H2,7,8,9)
InChIKey
RGELVQVNBULMSX-UHFFFAOYSA-N
Compound name
methyl 4-bromo-5-oxo-1,2-dihydropyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.94835 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.95563 134.0
[M+Na]+ 242.93757 147.2
[M-H]- 218.94107 136.1
[M+NH4]+ 237.98217 154.1
[M+K]+ 258.91151 136.2
[M+H-H2O]+ 202.94561 133.9
[M+HCOO]- 264.94655 152.8
[M+CH3COO]- 278.96220 177.4
[M+Na-2H]- 240.92302 139.5
[M]+ 219.94780 151.9
[M]- 219.94890 151.9
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.