CID 3080635

Atractylon

Structural Information

Molecular Formula
C15H20O
SMILES
CC1=COC2=C1C[C@H]3C(=C)CCC[C@@]3(C2)C
InChI
InChI=1S/C15H20O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h9,13H,1,4-8H2,2-3H3/t13-,15+/m0/s1
InChIKey
TYPSVDGIQAOBAD-DZGCQCFKSA-N
Compound name
(4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

37
References

1373
Patents

216.15141 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.158686 149.4
[M+Na]+ 239.140628 157.2
[M-H]- 215.144134 155.0
[M+NH4]+ 234.185233 173.0
[M+K]+ 255.114568 153.9
[M+H-H2O]+ 199.148670 144.4
[M+HCOO]- 261.149611 166.1
[M+CH3COO]- 275.165261 162.2
[M+Na-2H]- 237.126076 153.6
[M]+ 216.15086142 146.6
[M]- 216.15195858 146.6
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