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

1094
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

literature stripe

Patent stripe

patents stripe