CID 252198

5-amino-1-methyl-2,3-dihydro-1h-pyrazol-3-one

Structural Information

Molecular Formula
C4H7N3O
SMILES
CN1C(=CC(=O)N1)N
InChI
InChI=1S/C4H7N3O/c1-7-3(5)2-4(8)6-7/h2H,5H2,1H3,(H,6,8)
InChIKey
IRPLFUJJHBGEAL-UHFFFAOYSA-N
Compound name
3-amino-2-methyl-1H-pyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

89
Patents

113.058914 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.06619 118.9
[M+Na]+ 136.04813 129.2
[M-H]- 112.05164 119.1
[M+NH4]+ 131.09274 140.0
[M+K]+ 152.02207 127.2
[M+H-H2O]+ 96.056174 112.8
[M+HCOO]- 158.05712 142.5
[M+CH3COO]- 172.07276 166.7
[M+Na-2H]- 134.03358 124.7
[M]+ 113.05837 116.5
[M]- 113.05946 116.5
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