CID 12441246

3-amino-1-methyl-4,5-dihydro-1h-pyrazol-5-one

Structural Information

Molecular Formula
C4H7N3O
SMILES
CN1C(=O)CC(=N1)N
InChI
InChI=1S/C4H7N3O/c1-7-4(8)2-3(5)6-7/h2H2,1H3,(H2,5,6)
InChIKey
XGKOIOPVLYCTRF-UHFFFAOYSA-N
Compound name
5-amino-2-methyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

113.058914 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.06619 119.6
[M+Na]+ 136.04813 129.3
[M-H]- 112.05164 120.7
[M+NH4]+ 131.09274 141.2
[M+K]+ 152.02207 128.4
[M+H-H2O]+ 96.056174 113.2
[M+HCOO]- 158.05712 143.3
[M+CH3COO]- 172.07276 169.5
[M+Na-2H]- 134.03358 124.9
[M]+ 113.05837 117.7
[M]- 113.05946 117.7
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