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]+ 247.14411 157.7
[M+Na]+ 269.12605 165.0
[M-H]- 245.12955 160.2
[M+NH4]+ 264.17065 173.6
[M+K]+ 285.09999 160.4
[M+H-H2O]+ 229.13409 149.7
[M+HCOO]- 291.13503 176.6
[M+CH3COO]- 305.15068 191.2
[M+Na-2H]- 267.11150 158.6
[M]+ 246.13628 156.5
[M]- 246.13738 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.