CID 165445506

2770368-74-4

Structural Information

Molecular Formula
C7H7BrN2O3
SMILES
CN1C=C(C(=N1)C(=O)C(=O)OC)Br
InChI
InChI=1S/C7H7BrN2O3/c1-10-3-4(8)5(9-10)6(11)7(12)13-2/h3H,1-2H3
InChIKey
SCBRTWAIVVSHSB-UHFFFAOYSA-N
Compound name
methyl 2-(4-bromo-1-methylpyrazol-3-yl)-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.964 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.97128 140.6
[M+Na]+ 268.95322 153.7
[M-H]- 244.95672 145.2
[M+NH4]+ 263.99782 161.0
[M+K]+ 284.92716 144.4
[M+H-H2O]+ 228.96126 140.0
[M+HCOO]- 290.96220 160.7
[M+CH3COO]- 304.97785 188.5
[M+Na-2H]- 266.93867 145.1
[M]+ 245.96345 162.2
[M]- 245.96455 162.2
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.