CID 10197656

1808587-33-8

Structural Information

Molecular Formula
C4H7N3O
SMILES
CC1=C(C(=O)NN1)N
InChI
InChI=1S/C4H7N3O/c1-2-3(5)4(8)7-6-2/h5H2,1H3,(H2,6,7,8)
InChIKey
VUYWQWFWWHLKFG-UHFFFAOYSA-N
Compound name
4-amino-5-methyl-1,2-dihydropyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

113.058914 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.06619 119.9
[M+Na]+ 136.04813 129.7
[M-H]- 112.05164 118.6
[M+NH4]+ 131.09274 140.2
[M+K]+ 152.02207 126.7
[M+H-H2O]+ 96.056174 113.9
[M+HCOO]- 158.05712 141.9
[M+CH3COO]- 172.07276 164.2
[M+Na-2H]- 134.03358 125.1
[M]+ 113.05837 115.6
[M]- 113.05946 115.6
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