CID 3047380

63445-69-2

Structural Information

Molecular Formula
C19H23NO
SMILES
C[C@@H]1CC(=O)[C@@H]2CCCC[C@H]2N1CC#CC3=CC=CC=C3
InChI
InChI=1S/C19H23NO/c1-15-14-19(21)17-11-5-6-12-18(17)20(15)13-7-10-16-8-3-2-4-9-16/h2-4,8-9,15,17-18H,5-6,11-14H2,1H3/t15-,17-,18-/m1/s1
InChIKey
ZCKXBTXFUADVHY-KBAYOESNSA-N
Compound name
(2R,4aR,8aR)-2-methyl-1-(3-phenylprop-2-ynyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.17798 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.18526 168.2
[M+Na]+ 304.16720 175.9
[M-H]- 280.17070 170.5
[M+NH4]+ 299.21180 181.7
[M+K]+ 320.14114 166.7
[M+H-H2O]+ 264.17524 153.9
[M+HCOO]- 326.17618 177.6
[M+CH3COO]- 340.19183 176.1
[M+Na-2H]- 302.15265 168.7
[M]+ 281.17743 157.1
[M]- 281.17853 157.1
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.