CID 65202504

1-[3-(4-bromo-3-fluorophenoxy)propyl]pyrrolidine

Structural Information

Molecular Formula
C13H17BrFNO
SMILES
C1CCN(C1)CCCOC2=CC(=C(C=C2)Br)F
InChI
InChI=1S/C13H17BrFNO/c14-12-5-4-11(10-13(12)15)17-9-3-8-16-6-1-2-7-16/h4-5,10H,1-3,6-9H2
InChIKey
QADAODDILTYSMA-UHFFFAOYSA-N
Compound name
1-[3-(4-bromo-3-fluorophenoxy)propyl]pyrrolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.04776 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.05504 164.4
[M+Na]+ 324.03698 174.4
[M-H]- 300.04048 170.5
[M+NH4]+ 319.08158 183.7
[M+K]+ 340.01092 162.9
[M+H-H2O]+ 284.04502 162.4
[M+HCOO]- 346.04596 182.6
[M+CH3COO]- 360.06161 198.6
[M+Na-2H]- 322.02243 167.2
[M]+ 301.04721 181.4
[M]- 301.04831 181.4
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

No patent data available for this compound.