CID 3057475

H 676

Structural Information

Molecular Formula

C₁₅H₂₂ClN

SMILES

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

InChI

InChI=1S/C15H22ClN/c1-12(2)11-15(17-9-3-4-10-17)13-5-7-14(16)8-6-13/h5-8,12,15H,3-4,9-11H2,1-2H3

InChIKey

RXAGYOACAMCYCT-UHFFFAOYSA-N

Compound name

1-[1-(4-chlorophenyl)-3-methylbutyl]pyrrolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 251.14407 Da
Monoisotopic Mass: 4.6
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]+	252.151346	161.6
[M+Na]+	274.133288	166.8
[M-H]-	250.136794	165.8
[M+NH4]+	269.177893	179.7
[M+K]+	290.107228	162.1
[M+H-H2O]+	234.141330	154.2
[M+HCOO]-	296.142271	175.5
[M+CH3COO]-	310.157921	194.9
[M+Na-2H]-	272.118736	160.7
[M]+	251.14352142	160.5
[M]-	251.14461858	160.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe