CID 76971272

2470441-00-8

Structural Information

Molecular Formula

C₁₇H₂₇ClN₂O

SMILES

CC(C)COCCCN1CCN(CC1)C2=CC(=CC=C2)Cl

InChI

InChI=1S/C17H27ClN2O/c1-15(2)14-21-12-4-7-19-8-10-20(11-9-19)17-6-3-5-16(18)13-17/h3,5-6,13,15H,4,7-12,14H2,1-2H3

InChIKey

FRTBSOPDOOIUDF-UHFFFAOYSA-N

Compound name

1-(3-chlorophenyl)-4-[3-(2-methylpropoxy)propyl]piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 310.18118 Da
Monoisotopic Mass: 4.0
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]+	311.188456	176.0
[M+Na]+	333.170398	180.4
[M-H]-	309.173904	178.1
[M+NH4]+	328.215003	188.6
[M+K]+	349.144338	175.3
[M+H-H2O]+	293.178440	166.6
[M+HCOO]-	355.179381	186.8
[M+CH3COO]-	369.195031	206.1
[M+Na-2H]-	331.155846	176.2
[M]+	310.18063142	176.3
[M]-	310.18172858	176.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe