CID 46811

3-tropanyl 4'-tert-butylatropate hydrochloride hemihydrate

Structural Information

Molecular Formula
C21H29NO2
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=C)C(=O)OC2CC3CCC(C2)N3C
InChI
InChI=1S/C21H29NO2/c1-14(15-6-8-16(9-7-15)21(2,3)4)20(23)24-19-12-17-10-11-18(13-19)22(17)5/h6-9,17-19H,1,10-13H2,2-5H3
InChIKey
MZDVJXQDGOTLHR-UHFFFAOYSA-N
Compound name
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-tert-butylphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.21982 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.22710 183.5
[M+Na]+ 350.20904 187.7
[M-H]- 326.21254 187.1
[M+NH4]+ 345.25364 199.6
[M+K]+ 366.18298 183.7
[M+H-H2O]+ 310.21708 176.6
[M+HCOO]- 372.21802 195.8
[M+CH3COO]- 386.23367 212.3
[M+Na-2H]- 348.19449 181.8
[M]+ 327.21927 182.0
[M]- 327.22037 182.0
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.