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]+ 205.95596 132.2
[M+Na]+ 227.93790 144.5
[M-H]- 203.94140 133.7
[M+NH4]+ 222.98250 152.1
[M+K]+ 243.91184 133.0
[M+H-H2O]+ 187.94594 131.2
[M+HCOO]- 249.94688 151.1
[M+CH3COO]- 263.96253 178.2
[M+Na-2H]- 225.92335 137.3
[M]+ 204.94813 147.2
[M]- 204.94923 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.