CID 125049816

Methyl 3-bromo-1,5-dimethyl-1h-pyrazole-4-carboxylate

Structural Information

Molecular Formula
C7H9BrN2O2
SMILES
CC1=C(C(=NN1C)Br)C(=O)OC
InChI
InChI=1S/C7H9BrN2O2/c1-4-5(7(11)12-3)6(8)9-10(4)2/h1-3H3
InChIKey
FXRXXJQKVWLNAY-UHFFFAOYSA-N
Compound name
methyl 3-bromo-1,5-dimethylpyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

231.98474 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.992016 138.8
[M+Na]+ 254.973958 152.9
[M-H]- 230.977464 143.6
[M+NH4]+ 250.018563 160.3
[M+K]+ 270.947898 143.3
[M+H-H2O]+ 214.982000 138.5
[M+HCOO]- 276.982941 159.5
[M+CH3COO]- 290.998591 187.8
[M+Na-2H]- 252.959406 143.7
[M]+ 231.98419142 160.6
[M]- 231.98528858 160.6
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