CID 4586322

5-amino-4-bromo-1h-pyrazole-3-carboxylic acid hydrobromide

Structural Information

Molecular Formula
C4H4BrN3O2
SMILES
C1(=C(NN=C1N)C(=O)O)Br
InChI
InChI=1S/C4H4BrN3O2/c5-1-2(4(9)10)7-8-3(1)6/h(H,9,10)(H3,6,7,8)
InChIKey
SCEKKLHVSKHWEY-UHFFFAOYSA-N
Compound name
3-amino-4-bromo-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.94868 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.955956 132.2
[M+Na]+ 227.937898 144.5
[M-H]- 203.941404 133.7
[M+NH4]+ 222.982503 152.1
[M+K]+ 243.911838 133.0
[M+H-H2O]+ 187.945940 131.2
[M+HCOO]- 249.946881 151.1
[M+CH3COO]- 263.962531 178.2
[M+Na-2H]- 225.923346 137.3
[M]+ 204.94813142 147.2
[M]- 204.94922858 147.2
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

No patent data available for this compound.