CID 24799525

Ethyl 3,5-dibromo-1h-pyrazole-4-carboxylate

Structural Information

Molecular Formula
C6H6Br2N2O2
SMILES
CCOC(=O)C1=C(NN=C1Br)Br
InChI
InChI=1S/C6H6Br2N2O2/c1-2-12-6(11)3-4(7)9-10-5(3)8/h2H2,1H3,(H,9,10)
InChIKey
TUCQGGPBWUREHK-UHFFFAOYSA-N
Compound name
ethyl 3,5-dibromo-1H-pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

295.8796 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.88688 137.9
[M+Na]+ 318.86882 149.9
[M-H]- 294.87232 142.2
[M+NH4]+ 313.91342 156.3
[M+K]+ 334.84276 134.9
[M+H-H2O]+ 278.87686 145.5
[M+HCOO]- 340.87780 152.7
[M+CH3COO]- 354.89345 199.5
[M+Na-2H]- 316.85427 143.7
[M]+ 295.87905 172.4
[M]- 295.88015 172.4
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