CID 3057463

H 176

Structural Information

Molecular Formula

C₁₃H₁₈ClN

SMILES

CCC(C1=CC=C(C=C1)Cl)N2CCCC2

InChI

InChI=1S/C13H18ClN/c1-2-13(15-9-3-4-10-15)11-5-7-12(14)8-6-11/h5-8,13H,2-4,9-10H2,1H3

InChIKey

GDOPBLHRABTNJI-UHFFFAOYSA-N

Compound name

1-[1-(4-chlorophenyl)propyl]pyrrolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 223.11278 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]+	224.12006	152.4
[M+Na]+	246.10200	158.8
[M-H]-	222.10550	156.8
[M+NH4]+	241.14660	171.7
[M+K]+	262.07594	154.1
[M+H-H2O]+	206.11004	145.3
[M+HCOO]-	268.11098	168.0
[M+CH3COO]-	282.12663	188.1
[M+Na-2H]-	244.08745	153.8
[M]+	223.11223	151.2
[M]-	223.11333	151.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe