CID 3041628

54505-58-7

Structural Information

Molecular Formula
C14H18N2O2
SMILES
CCCCCC1C(=O)NN(C1=O)C2=CC=CC=C2
InChI
InChI=1S/C14H18N2O2/c1-2-3-5-10-12-13(17)15-16(14(12)18)11-8-6-4-7-9-11/h4,6-9,12H,2-3,5,10H2,1H3,(H,15,17)
InChIKey
BZQHPRJWQXTYKC-UHFFFAOYSA-N
Compound name
4-pentyl-1-phenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.13683 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.144106 157.7
[M+Na]+ 269.126048 165.0
[M-H]- 245.129554 160.2
[M+NH4]+ 264.170653 173.6
[M+K]+ 285.099988 160.4
[M+H-H2O]+ 229.134090 149.7
[M+HCOO]- 291.135031 176.6
[M+CH3COO]- 305.150681 191.2
[M+Na-2H]- 267.111496 158.6
[M]+ 246.13628142 156.5
[M]- 246.13737858 156.5
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.