CID 3082377

5-(aminomethyl)-2,3-dihydro-1h-pyrazol-3-one dihydrochloride

Structural Information

Molecular Formula
C4H7N3O
SMILES
C1=C(NNC1=O)CN
InChI
InChI=1S/C4H7N3O/c5-2-3-1-4(8)7-6-3/h1H,2,5H2,(H2,6,7,8)
InChIKey
MKSFCAQPDWJPND-UHFFFAOYSA-N
Compound name
5-(aminomethyl)-1,2-dihydropyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

113.058914 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.06619 119.7
[M+Na]+ 136.04813 128.6
[M-H]- 112.05164 118.0
[M+NH4]+ 131.09274 139.7
[M+K]+ 152.02207 125.6
[M+H-H2O]+ 96.056174 113.4
[M+HCOO]- 158.05712 141.7
[M+CH3COO]- 172.07276 163.0
[M+Na-2H]- 134.03358 125.6
[M]+ 113.05837 115.0
[M]- 113.05946 115.0
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