CID 82651014

2758003-15-3

Structural Information

Molecular Formula
C5H9N3O
SMILES
CN1C(=O)C(=CN1)CN
InChI
InChI=1S/C5H9N3O/c1-8-5(9)4(2-6)3-7-8/h3,7H,2,6H2,1H3
InChIKey
VCXBVCRXWKGXMG-UHFFFAOYSA-N
Compound name
4-(aminomethyl)-2-methyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

127.07456 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.08184 123.5
[M+Na]+ 150.06378 133.3
[M-H]- 126.06728 123.4
[M+NH4]+ 145.10838 144.0
[M+K]+ 166.03772 131.0
[M+H-H2O]+ 110.07182 117.1
[M+HCOO]- 172.07276 146.7
[M+CH3COO]- 186.08841 169.7
[M+Na-2H]- 148.04923 128.7
[M]+ 127.07401 121.5
[M]- 127.07511 121.5
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.