CID 14373

Pyrovalerone

Structural Information

Molecular Formula
C16H23NO
SMILES
CCCC(C(=O)C1=CC=C(C=C1)C)N2CCCC2
InChI
InChI=1S/C16H23NO/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3
InChIKey
SWUVZKWCOBGPTH-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

35
References

1119
Patents

245.17796 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.18524 161.1
[M+Na]+ 268.16718 165.3
[M-H]- 244.17068 165.4
[M+NH4]+ 263.21178 178.5
[M+K]+ 284.14112 162.3
[M+H-H2O]+ 228.17522 153.2
[M+HCOO]- 290.17616 179.8
[M+CH3COO]- 304.19181 195.3
[M+Na-2H]- 266.15263 160.3
[M]+ 245.17741 159.1
[M]- 245.17851 159.1
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.