CID 75525002

Ethyl 4-amino-3-bromo-1h-pyrazole-5-carboxylate

Structural Information

Molecular Formula
C6H8BrN3O2
SMILES
CCOC(=O)C1=NNC(=C1N)Br
InChI
InChI=1S/C6H8BrN3O2/c1-2-12-6(11)4-3(8)5(7)10-9-4/h2,8H2,1H3,(H,9,10)
InChIKey
ILCPMHDLWQWUDN-UHFFFAOYSA-N
Compound name
ethyl 4-amino-5-bromo-1H-pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

232.98 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.98728 140.4
[M+Na]+ 255.96922 152.5
[M-H]- 231.97272 143.0
[M+NH4]+ 251.01382 160.1
[M+K]+ 271.94316 141.4
[M+H-H2O]+ 215.97726 139.0
[M+HCOO]- 277.97820 160.2
[M+CH3COO]- 291.99385 185.4
[M+Na-2H]- 253.95467 145.1
[M]+ 232.97945 157.9
[M]- 232.98055 157.9
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