CID 53302351

Ethyl 5-bromo-1-methyl-1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula
C7H9BrN2O2
SMILES
CCOC(=O)C1=NN(C(=C1)Br)C
InChI
InChI=1S/C7H9BrN2O2/c1-3-12-7(11)5-4-6(8)10(2)9-5/h4H,3H2,1-2H3
InChIKey
AZFAPSHASGINRH-UHFFFAOYSA-N
Compound name
ethyl 5-bromo-1-methylpyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

231.98474 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.992016 139.6
[M+Na]+ 254.973958 152.9
[M-H]- 230.977464 144.0
[M+NH4]+ 250.018563 160.8
[M+K]+ 270.947898 143.3
[M+H-H2O]+ 214.982000 139.0
[M+HCOO]- 276.982941 160.3
[M+CH3COO]- 290.998591 186.6
[M+Na-2H]- 252.959406 145.1
[M]+ 231.98419142 161.1
[M]- 231.98528858 161.1
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

patents stripe