CID 3024979

87849-03-4

Structural Information

Molecular Formula

C₁₄H₁₉NO

SMILES

CC1=CC=C(C=C1)C(=O)CCN2CCCC2

InChI

InChI=1S/C14H19NO/c1-12-4-6-13(7-5-12)14(16)8-11-15-9-2-3-10-15/h4-7H,2-3,8-11H2,1H3

InChIKey

KKCZPVROBRXZKM-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 27
Patents: 217.14667 Da
Monoisotopic Mass: 2.4
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]+	218.153946	151.7
[M+Na]+	240.135888	157.1
[M-H]-	216.139394	156.3
[M+NH4]+	235.180493	170.3
[M+K]+	256.109828	154.1
[M+H-H2O]+	200.143930	144.0
[M+HCOO]-	262.144871	172.1
[M+CH3COO]-	276.160521	188.4
[M+Na-2H]-	238.121336	153.2
[M]+	217.14612142	149.6
[M]-	217.14721858	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe