CID 432126

Nsc 303863

Structural Information

Molecular Formula

C₂₁H₂₄ClNO₃

SMILES

CC1(OC2=CC=CC=C2O1)CCN3CCC(CC3)(C4=CC=C(C=C4)Cl)O

InChI

InChI=1S/C21H24ClNO3/c1-20(25-18-4-2-3-5-19(18)26-20)10-13-23-14-11-21(24,12-15-23)16-6-8-17(22)9-7-16/h2-9,24H,10-15H2,1H3

InChIKey

YWHAXTNVDYUMCO-UHFFFAOYSA-N

Compound name

4-(4-chlorophenyl)-1-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]piperidin-4-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 373.14447 Da
Monoisotopic Mass: 4.2
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]+	374.151746	188.4
[M+Na]+	396.133688	195.8
[M-H]-	372.137194	197.0
[M+NH4]+	391.178293	203.0
[M+K]+	412.107628	191.7
[M+H-H2O]+	356.141730	179.9
[M+HCOO]-	418.142671	197.8
[M+CH3COO]-	432.158321	198.0
[M+Na-2H]-	394.119136	191.2
[M]+	373.14392142	189.3
[M]-	373.14501858	189.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe