CID 115452

63978-22-3

Structural Information

Molecular Formula
C17H22BrNO3
SMILES
CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=C(C=C3)Br
InChI
InChI=1S/C17H22BrNO3/c1-19-13-6-7-14(19)9-15(8-13)22-17(21)16(10-20)11-2-4-12(18)5-3-11/h2-5,13-16,20H,6-10H2,1H3
InChIKey
HMXQSWAWRXDIOX-UHFFFAOYSA-N
Compound name
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-bromophenyl)-3-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.0783 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.08558 183.9
[M+Na]+ 390.06752 191.2
[M-H]- 366.07102 188.9
[M+NH4]+ 385.11212 201.2
[M+K]+ 406.04146 180.2
[M+H-H2O]+ 350.07556 183.2
[M+HCOO]- 412.07650 195.7
[M+CH3COO]- 426.09215 209.6
[M+Na-2H]- 388.05297 183.7
[M]+ 367.07775 200.5
[M]- 367.07885 200.5
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.