CID 3086435

Ethanone, 1-(hexahydrodimethyl-1h-benzindenyl)-

Structural Information

Molecular Formula
C12H21NO
SMILES
C[C@@H]1CC[C@H]2[C@H](CN([C@@H]2C1)C(=O)C)C
InChI
InChI=1S/C12H21NO/c1-8-4-5-11-9(2)7-13(10(3)14)12(11)6-8/h8-9,11-12H,4-7H2,1-3H3/t8-,9+,11+,12-/m1/s1
InChIKey
IYQXQRZPAZBRCU-LLHIFLOGSA-N
Compound name
1-[(3R,3aS,6R,7aR)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

195.16231 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.169586 147.5
[M+Na]+ 218.151528 153.7
[M-H]- 194.155034 149.9
[M+NH4]+ 213.196133 168.9
[M+K]+ 234.125468 151.5
[M+H-H2O]+ 178.159570 141.7
[M+HCOO]- 240.160511 163.9
[M+CH3COO]- 254.176161 186.7
[M+Na-2H]- 216.136976 147.3
[M]+ 195.16176142 143.8
[M]- 195.16285858 143.8
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

patents stripe