CID 200097

5635-75-6

Structural Information

Molecular Formula

C₁₇H₁₆ClNO₃

SMILES

C1C(NCC1(C2=CC=C(C=C2)Cl)O)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C17H16ClNO3/c18-13-4-2-12(3-5-13)17(20)8-14(19-9-17)11-1-6-15-16(7-11)22-10-21-15/h1-7,14,19-20H,8-10H2

InChIKey

DORYBVUFGBJMJI-UHFFFAOYSA-N

Compound name

5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)pyrrolidin-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 317.08188 Da
Monoisotopic Mass: 2.6
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]+	318.089156	171.3
[M+Na]+	340.071098	179.9
[M-H]-	316.074604	179.6
[M+NH4]+	335.115703	187.5
[M+K]+	356.045038	175.4
[M+H-H2O]+	300.079140	165.3
[M+HCOO]-	362.080081	182.9
[M+CH3COO]-	376.095731	182.5
[M+Na-2H]-	338.056546	173.1
[M]+	317.08133142	171.2
[M]-	317.08242858	171.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe