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: 1133
Patents: 245.17796 Da
Monoisotopic Mass: 3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	246.185236	161.1
[M+Na]+	268.167178	165.3
[M-H]-	244.170684	165.4
[M+NH4]+	263.211783	178.5
[M+K]+	284.141118	162.3
[M+H-H2O]+	228.175220	153.2
[M+HCOO]-	290.176161	179.8
[M+CH3COO]-	304.191811	195.3
[M+Na-2H]-	266.152626	160.3
[M]+	245.17741142	159.1
[M]-	245.17850858	159.1

Literature stripe

literature stripe

Patent stripe

patents stripe