CID 253236

N-(3-phenylpropyl)acetoacetamide

Structural Information

Molecular Formula
C13H17NO2
SMILES
CC(=O)CC(=O)NCCCC1=CC=CC=C1
InChI
InChI=1S/C13H17NO2/c1-11(15)10-13(16)14-9-5-8-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3,(H,14,16)
InChIKey
XXOBEWUNERKREQ-UHFFFAOYSA-N
Compound name
3-oxo-N-(3-phenylpropyl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

635
Patents

219.12593 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.13321 151.5
[M+Na]+ 242.11515 156.4
[M-H]- 218.11865 154.5
[M+NH4]+ 237.15975 169.3
[M+K]+ 258.08909 154.2
[M+H-H2O]+ 202.12319 144.7
[M+HCOO]- 264.12413 174.7
[M+CH3COO]- 278.13978 191.6
[M+Na-2H]- 240.10060 155.3
[M]+ 219.12538 152.2
[M]- 219.12648 152.2
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

patents stripe