CID 3025318

102446-17-3

Structural Information

Molecular Formula

C₂₁H₂₆ClNO

SMILES

CCCCN1CCC(C1)OC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C21H26ClNO/c1-2-3-14-23-15-13-20(16-23)24-21(17-7-5-4-6-8-17)18-9-11-19(22)12-10-18/h4-12,20-21H,2-3,13-16H2,1H3

InChIKey

LDCAVJYDEQRFHB-UHFFFAOYSA-N

Compound name

1-butyl-3-[(4-chlorophenyl)-phenylmethoxy]pyrrolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 343.1703 Da
Monoisotopic Mass: 5.4
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]+	344.177576	185.3
[M+Na]+	366.159518	190.2
[M-H]-	342.163024	192.3
[M+NH4]+	361.204123	199.3
[M+K]+	382.133458	183.7
[M+H-H2O]+	326.167560	175.8
[M+HCOO]-	388.168501	199.7
[M+CH3COO]-	402.184151	210.6
[M+Na-2H]-	364.144966	183.8
[M]+	343.16975142	186.2
[M]-	343.17084858	186.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe