CID 70657

1081-73-8

Structural Information

Molecular Formula
C12H16BrNO
SMILES
C1CCN(C1)CCOC2=CC=C(C=C2)Br
InChI
InChI=1S/C12H16BrNO/c13-11-3-5-12(6-4-11)15-10-9-14-7-1-2-8-14/h3-6H,1-2,7-10H2
InChIKey
YDWKSSWZGXRQET-UHFFFAOYSA-N
Compound name
1-[2-(4-bromophenoxy)ethyl]pyrrolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

400
Patents

269.04153 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.04881 156.3
[M+Na]+ 292.03075 165.8
[M-H]- 268.03425 163.5
[M+NH4]+ 287.07535 176.6
[M+K]+ 308.00469 155.1
[M+H-H2O]+ 252.03879 155.3
[M+HCOO]- 314.03973 175.8
[M+CH3COO]- 328.05538 192.3
[M+Na-2H]- 290.01620 160.9
[M]+ 269.04098 173.6
[M]- 269.04208 173.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe