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

41
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 165.8
[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

literature stripe

Patent stripe

patents stripe