CID 12247749

58365-12-1

Structural Information

Molecular Formula
C6H7BrN2O3
SMILES
CN1C(=C(C(=O)N1)Br)C(=O)OC
InChI
InChI=1S/C6H7BrN2O3/c1-9-4(6(11)12-2)3(7)5(10)8-9/h1-2H3,(H,8,10)
InChIKey
AJOMKRINIVNIHM-UHFFFAOYSA-N
Compound name
methyl 4-bromo-2-methyl-5-oxo-1H-pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.964 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.97128 136.6
[M+Na]+ 256.95322 150.8
[M-H]- 232.95672 140.3
[M+NH4]+ 251.99782 157.2
[M+K]+ 272.92716 140.3
[M+H-H2O]+ 216.96126 136.5
[M+HCOO]- 278.96220 156.5
[M+CH3COO]- 292.97785 183.7
[M+Na-2H]- 254.93867 141.6
[M]+ 233.96345 157.0
[M]- 233.96455 157.0
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.