CID 71438766

Santalone

Structural Information

Molecular Formula
C11H16O
SMILES
CC(=O)C1(C2CC3C1(C3C2)C)C
InChI
InChI=1S/C11H16O/c1-6(12)10(2)7-4-8-9(5-7)11(8,10)3/h7-9H,4-5H2,1-3H3
InChIKey
OTAKYGLQNSNZRX-UHFFFAOYSA-N
Compound name
1-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

164.12012 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.12740 137.3
[M+Na]+ 187.10934 148.1
[M-H]- 163.11284 140.1
[M+NH4]+ 182.15394 165.8
[M+K]+ 203.08328 143.9
[M+H-H2O]+ 147.11738 135.7
[M+HCOO]- 209.11832 153.1
[M+CH3COO]- 223.13397 151.0
[M+Na-2H]- 185.09479 142.9
[M]+ 164.11957 146.0
[M]- 164.12067 146.0
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