CID 46824

3-tropanyl 4'-(trifluoromethyl)atropate quarterhydrate

Structural Information

Molecular Formula
C18H20F3NO2
SMILES
CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C18H20F3NO2/c1-11(12-3-5-13(6-4-12)18(19,20)21)17(23)24-16-9-14-7-8-15(10-16)22(14)2/h3-6,14-16H,1,7-10H2,2H3
InChIKey
IPJUQXPNDVJNOS-UHFFFAOYSA-N
Compound name
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-[4-(trifluoromethyl)phenyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.14462 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.15190 179.5
[M+Na]+ 362.13384 185.2
[M-H]- 338.13734 179.5
[M+NH4]+ 357.17844 194.9
[M+K]+ 378.10778 180.4
[M+H-H2O]+ 322.14188 170.1
[M+HCOO]- 384.14282 189.7
[M+CH3COO]- 398.15847 211.4
[M+Na-2H]- 360.11929 177.5
[M]+ 339.14407 173.6
[M]- 339.14517 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.