CID 53441130

1021088-79-8

Structural Information

Molecular Formula
C18H18BrNO2
SMILES
C1CCN(C1)C(=O)C2=C(C=CC(=C2)Br)OCC3=CC=CC=C3
InChI
InChI=1S/C18H18BrNO2/c19-15-8-9-17(22-13-14-6-2-1-3-7-14)16(12-15)18(21)20-10-4-5-11-20/h1-3,6-9,12H,4-5,10-11,13H2
InChIKey
BUNULSRLMDGOTI-UHFFFAOYSA-N
Compound name
(5-bromo-2-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.0521 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.05938 179.4
[M+Na]+ 382.04132 188.0
[M-H]- 358.04482 189.6
[M+NH4]+ 377.08592 195.8
[M+K]+ 398.01526 176.5
[M+H-H2O]+ 342.04936 177.4
[M+HCOO]- 404.05030 197.7
[M+CH3COO]- 418.06595 207.4
[M+Na-2H]- 380.02677 181.2
[M]+ 359.05155 196.6
[M]- 359.05265 196.6
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.