CID 56723871

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

Structural Information

Molecular Formula
C7H9BrN2O2
SMILES
CC1=NN(C(=C1Br)C(=O)OC)C
InChI
InChI=1S/C7H9BrN2O2/c1-4-5(8)6(7(11)12-3)10(2)9-4/h1-3H3
InChIKey
NWCFXOKZBLZXJD-UHFFFAOYSA-N
Compound name
methyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
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

literature stripe

Patent stripe

patents stripe