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]+ 234.971276 136.6
[M+Na]+ 256.953218 150.8
[M-H]- 232.956724 140.3
[M+NH4]+ 251.997823 157.2
[M+K]+ 272.927158 140.3
[M+H-H2O]+ 216.961260 136.5
[M+HCOO]- 278.962201 156.5
[M+CH3COO]- 292.977851 183.7
[M+Na-2H]- 254.938666 141.6
[M]+ 233.96345142 157.0
[M]- 233.96454858 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.