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

0
Patents

195.16231 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.16959 147.5
[M+Na]+ 218.15153 153.7
[M-H]- 194.15503 149.9
[M+NH4]+ 213.19613 168.9
[M+K]+ 234.12547 151.5
[M+H-H2O]+ 178.15957 141.7
[M+HCOO]- 240.16051 163.9
[M+CH3COO]- 254.17616 186.7
[M+Na-2H]- 216.13698 147.3
[M]+ 195.16176 143.8
[M]- 195.16286 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