CID 12315078

Alpha-rotunol

Structural Information

Molecular Formula
C15H22O2
SMILES
CC1=CC(=O)CC2(C1(CC(CC2)C(=C)C)O)C
InChI
InChI=1S/C15H22O2/c1-10(2)12-5-6-14(4)9-13(16)7-11(3)15(14,17)8-12/h7,12,17H,1,5-6,8-9H2,2-4H3
InChIKey
WDFLKCAWQQMJCA-UHFFFAOYSA-N
Compound name
4a-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

234.16199 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.16927 155.7
[M+Na]+ 257.15121 166.4
[M+NH4]+ 252.19581 166.9
[M+K]+ 273.12515 156.4
[M-H]- 233.15471 157.3
[M+Na-2H]- 255.13666 161.3
[M]+ 234.16144 157.9
[M]- 234.16254 157.9
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