CID 80503627

3-(aminomethyl)-1-methyl-4,5-dihydro-1h-pyrazol-5-one dihydrochloride

Structural Information

Molecular Formula
C5H9N3O
SMILES
CN1C(=O)CC(=N1)CN
InChI
InChI=1S/C5H9N3O/c1-8-5(9)2-4(3-6)7-8/h2-3,6H2,1H3
InChIKey
WHYARFURQHZIJX-UHFFFAOYSA-N
Compound name
5-(aminomethyl)-2-methyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

127.07456 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.08184 124.1
[M+Na]+ 150.06378 133.4
[M-H]- 126.06728 125.1
[M+NH4]+ 145.10838 145.2
[M+K]+ 166.03772 132.3
[M+H-H2O]+ 110.07182 117.6
[M+HCOO]- 172.07276 147.5
[M+CH3COO]- 186.08841 172.6
[M+Na-2H]- 148.04923 128.9
[M]+ 127.07401 122.6
[M]- 127.07511 122.6
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

No patent data available for this compound.