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]+ 328.227096 183.5
[M+Na]+ 350.209038 187.7
[M-H]- 326.212544 187.1
[M+NH4]+ 345.253643 199.6
[M+K]+ 366.182978 183.7
[M+H-H2O]+ 310.217080 176.6
[M+HCOO]- 372.218021 195.8
[M+CH3COO]- 386.233671 212.3
[M+Na-2H]- 348.194486 181.8
[M]+ 327.21927142 182.0
[M]- 327.22036858 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.