CID 56956181

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

Structural Information

Molecular Formula
C6H7BrN2O2
SMILES
CCOC(=O)C1=C(NN=C1)Br
InChI
InChI=1S/C6H7BrN2O2/c1-2-11-6(10)4-3-8-9-5(4)7/h3H,2H2,1H3,(H,8,9)
InChIKey
HMONTLMXUZERMC-UHFFFAOYSA-N
Compound name
ethyl 5-bromo-1H-pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

216
Patents

217.96909 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.97637 136.8
[M+Na]+ 240.95831 149.1
[M-H]- 216.96181 139.7
[M+NH4]+ 236.00291 157.5
[M+K]+ 256.93225 138.9
[M+H-H2O]+ 200.96635 136.3
[M+HCOO]- 262.96729 156.4
[M+CH3COO]- 276.98294 180.3
[M+Na-2H]- 238.94376 142.9
[M]+ 217.96854 155.8
[M]- 217.96964 155.8
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