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

59
Patents

231.98474 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.99202 139.6
[M+Na]+ 254.97396 152.9
[M-H]- 230.97746 144.0
[M+NH4]+ 250.01856 160.8
[M+K]+ 270.94790 143.3
[M+H-H2O]+ 214.98200 139.0
[M+HCOO]- 276.98294 160.3
[M+CH3COO]- 290.99859 186.6
[M+Na-2H]- 252.95941 145.1
[M]+ 231.98419 161.1
[M]- 231.98529 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