CID 721203

1-(4-methylbenzoyl)pyrrolidine

Structural Information

Molecular Formula

C₁₂H₁₅NO

SMILES

CC1=CC=C(C=C1)C(=O)N2CCCC2

InChI

InChI=1S/C12H15NO/c1-10-4-6-11(7-5-10)12(14)13-8-2-3-9-13/h4-7H,2-3,8-9H2,1H3

InChIKey

QXMOFZGGGOFRPH-UHFFFAOYSA-N

Compound name

(4-methylphenyl)-pyrrolidin-1-ylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 191
Patents: 189.11537 Da
Monoisotopic Mass: 2.2
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]+	190.122646	142.6
[M+Na]+	212.104588	149.0
[M-H]-	188.108094	147.7
[M+NH4]+	207.149193	162.5
[M+K]+	228.078528	146.5
[M+H-H2O]+	172.112630	135.4
[M+HCOO]-	234.113571	163.7
[M+CH3COO]-	248.129221	181.7
[M+Na-2H]-	210.090036	145.2
[M]+	189.11482142	139.8
[M]-	189.11591858	139.8

Literature stripe

literature stripe

Patent stripe

patents stripe