CID 12093071

Chebi:173120

Structural Information

Molecular Formula
C15H24
SMILES
C[C@@H]1CCCC(C2=CC(=CC[C@@H]12)C)(C)C
InChI
InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h7,10,12-13H,5-6,8-9H2,1-4H3/t12-,13+/m1/s1
InChIKey
JMGZKUMTFGHNRS-OLZOCXBDSA-N
Compound name
(9R,9aS)-3,5,5,9-tetramethyl-1,6,7,8,9,9a-hexahydrobenzo[7]annulene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

204.1878 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.195076 144.0
[M+Na]+ 227.177018 149.4
[M-H]- 203.180524 149.4
[M+NH4]+ 222.221623 165.5
[M+K]+ 243.150958 149.8
[M+H-H2O]+ 187.185060 140.1
[M+HCOO]- 249.186001 161.6
[M+CH3COO]- 263.201651 192.1
[M+Na-2H]- 225.162466 148.1
[M]+ 204.18725142 138.9
[M]- 204.18834858 138.9
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