CID 616098

Ethyl 4-bromo-5-methyl-1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula
C7H9BrN2O2
SMILES
CCOC(=O)C1=NNC(=C1Br)C
InChI
InChI=1S/C7H9BrN2O2/c1-3-12-7(11)6-5(8)4(2)9-10-6/h3H2,1-2H3,(H,9,10)
InChIKey
GNTNGOQWBKVXKE-UHFFFAOYSA-N
Compound name
ethyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

231.98474 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.992016 140.8
[M+Na]+ 254.973958 153.6
[M-H]- 230.977464 143.9
[M+NH4]+ 250.018563 161.3
[M+K]+ 270.947898 143.1
[M+H-H2O]+ 214.982000 140.3
[M+HCOO]- 276.982941 160.1
[M+CH3COO]- 290.998591 184.2
[M+Na-2H]- 252.959406 145.8
[M]+ 231.98419142 160.5
[M]- 231.98528858 160.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe