CID 46809

3-tropanyl 4'-bromoatropate hydrochloride

Structural Information

Molecular Formula
C17H20BrNO2
SMILES
CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=C(C=C3)Br
InChI
InChI=1S/C17H20BrNO2/c1-11(12-3-5-13(18)6-4-12)17(20)21-16-9-14-7-8-15(10-16)19(14)2/h3-6,14-16H,1,7-10H2,2H3
InChIKey
RPOHYNDLPIJFOY-UHFFFAOYSA-N
Compound name
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-bromophenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.06775 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.07503 179.7
[M+Na]+ 372.05697 188.0
[M-H]- 348.06047 186.1
[M+NH4]+ 367.10157 198.4
[M+K]+ 388.03091 176.5
[M+H-H2O]+ 332.06501 179.0
[M+HCOO]- 394.06595 192.9
[M+CH3COO]- 408.08160 209.2
[M+Na-2H]- 370.04242 179.8
[M]+ 349.06720 195.9
[M]- 349.06830 195.9
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.