CID 673643

Methyl 4-bromo-1-methyl-1h-pyrazole-5-carboxylate

Structural Information

Molecular Formula
C6H7BrN2O2
SMILES
CN1C(=C(C=N1)Br)C(=O)OC
InChI
InChI=1S/C6H7BrN2O2/c1-9-5(6(10)11-2)4(7)3-8-9/h3H,1-2H3
InChIKey
XOGHZBXSBLBJHQ-UHFFFAOYSA-N
Compound name
methyl 4-bromo-2-methylpyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

140
Patents

217.96909 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.97637 134.9
[M+Na]+ 240.95831 148.6
[M-H]- 216.96181 139.6
[M+NH4]+ 236.00291 156.7
[M+K]+ 256.93225 139.3
[M+H-H2O]+ 200.96635 134.6
[M+HCOO]- 262.96729 156.0
[M+CH3COO]- 276.98294 183.8
[M+Na-2H]- 238.94376 141.0
[M]+ 217.96854 156.1
[M]- 217.96964 156.1
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