CID 109370

68427-36-1

Structural Information

Molecular Formula
C9H10N4O2
SMILES
CC1=NNC(=O)C1C=C2C(=NNC2=O)C
InChI
InChI=1S/C9H10N4O2/c1-4-6(8(14)12-10-4)3-7-5(2)11-13-9(7)15/h3,6H,1-2H3,(H,12,14)(H,13,15)
InChIKey
KFJWIWSFLYGDFY-UHFFFAOYSA-N
Compound name
3-methyl-4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

206.08037 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.087646 146.9
[M+Na]+ 229.069588 157.0
[M-H]- 205.073094 146.8
[M+NH4]+ 224.114193 163.0
[M+K]+ 245.043528 152.4
[M+H-H2O]+ 189.077630 139.2
[M+HCOO]- 251.078571 164.2
[M+CH3COO]- 265.094221 179.9
[M+Na-2H]- 227.055036 146.1
[M]+ 206.07982142 143.5
[M]- 206.08091858 143.5
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.