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]+ 302.055036 164.4
[M+Na]+ 324.036978 174.4
[M-H]- 300.040484 170.5
[M+NH4]+ 319.081583 183.7
[M+K]+ 340.010918 162.9
[M+H-H2O]+ 284.045020 162.4
[M+HCOO]- 346.045961 182.6
[M+CH3COO]- 360.061611 198.6
[M+Na-2H]- 322.022426 167.2
[M]+ 301.04721142 181.4
[M]- 301.04830858 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.