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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.08916 171.3
[M+Na]+ 340.07110 179.9
[M-H]- 316.07460 179.6
[M+NH4]+ 335.11570 187.5
[M+K]+ 356.04504 175.4
[M+H-H2O]+ 300.07914 165.3
[M+HCOO]- 362.08008 182.9
[M+CH3COO]- 376.09573 182.5
[M+Na-2H]- 338.05655 173.1
[M]+ 317.08133 171.2
[M]- 317.08243 171.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe