CID 127862

2-propanoyl-3-(4-tolyl)tropane

Structural Information

Molecular Formula
C18H25NO
SMILES
CCC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1C3=CC=C(C=C3)C
InChI
InChI=1S/C18H25NO/c1-4-17(20)18-15(13-7-5-12(2)6-8-13)11-14-9-10-16(18)19(14)3/h5-8,14-16,18H,4,9-11H2,1-3H3/t14-,15+,16+,18-/m0/s1
InChIKey
PZEAJTAVRYLBTK-LHHMISFZSA-N
Compound name
1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

25
Patents

271.1936 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.20088 167.6
[M+Na]+ 294.18282 173.6
[M-H]- 270.18632 171.7
[M+NH4]+ 289.22742 186.3
[M+K]+ 310.15676 169.2
[M+H-H2O]+ 254.19086 160.4
[M+HCOO]- 316.19180 183.2
[M+CH3COO]- 330.20745 203.3
[M+Na-2H]- 292.16827 166.7
[M]+ 271.19305 165.9
[M]- 271.19415 165.9
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.