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-2,5-dimethylpyrazole-3-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]+ 232.99202 138.8
[M+Na]+ 254.97396 152.9
[M-H]- 230.97746 143.6
[M+NH4]+ 250.01856 160.3
[M+K]+ 270.94790 143.3
[M+H-H2O]+ 214.98200 138.5
[M+HCOO]- 276.98294 159.5
[M+CH3COO]- 290.99859 187.8
[M+Na-2H]- 252.95941 143.7
[M]+ 231.98419 160.6
[M]- 231.98529 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