CID 456815

3me4ipr5oxopyra

Structural Information

Molecular Formula
C7H10N2O
SMILES
CC1=NNC(=O)C1=C(C)C
InChI
InChI=1S/C7H10N2O/c1-4(2)6-5(3)8-9-7(6)10/h1-3H3,(H,9,10)
InChIKey
DZZRDXMRAXBKNY-UHFFFAOYSA-N
Compound name
3-methyl-4-propan-2-ylidene-1H-pyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

138.07932 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.08660 128.8
[M+Na]+ 161.06854 137.9
[M-H]- 137.07204 128.9
[M+NH4]+ 156.11314 149.4
[M+K]+ 177.04248 135.7
[M+H-H2O]+ 121.07658 122.9
[M+HCOO]- 183.07752 148.8
[M+CH3COO]- 197.09317 171.1
[M+Na-2H]- 159.05399 131.6
[M]+ 138.07877 126.5
[M]- 138.07987 126.5
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.