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

4
Patents

113.058914 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.066190 119.6
[M+Na]+ 136.048132 129.3
[M-H]- 112.051638 120.7
[M+NH4]+ 131.092737 141.2
[M+K]+ 152.022072 128.4
[M+H-H2O]+ 96.056174 113.2
[M+HCOO]- 158.057115 143.3
[M+CH3COO]- 172.072765 169.5
[M+Na-2H]- 134.033580 124.9
[M]+ 113.05836542 117.7
[M]- 113.05946258 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