CID 1512233

Ethyl 5-amino-3-oxo-2,3-dihydro-1h-pyrazole-4-carboxylate

Structural Information

Molecular Formula
C6H9N3O3
SMILES
CCOC(=O)C1=C(NNC1=O)N
InChI
InChI=1S/C6H9N3O3/c1-2-12-6(11)3-4(7)8-9-5(3)10/h2H2,1H3,(H4,7,8,9,10)
InChIKey
LGEKCYNMEUUUTQ-UHFFFAOYSA-N
Compound name
ethyl 3-amino-5-oxo-1,2-dihydropyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

171.06439 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.071666 133.7
[M+Na]+ 194.053608 142.6
[M-H]- 170.057114 132.3
[M+NH4]+ 189.098213 151.5
[M+K]+ 210.027548 140.0
[M+H-H2O]+ 154.061650 127.2
[M+HCOO]- 216.062591 154.8
[M+CH3COO]- 230.078241 174.0
[M+Na-2H]- 192.039056 136.8
[M]+ 171.06384142 131.6
[M]- 171.06493858 131.6
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