CID 124039

Fraxinellone

Structural Information

Molecular Formula
C14H16O3
SMILES
CC1=C2C(=O)O[C@H]([C@@]2(CCC1)C)C3=COC=C3
InChI
InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14+/m0/s1
InChIKey
XYYAFLHHHZVPRN-GXTWGEPZSA-N
Compound name
(3R,3aR)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

51
References

132
Patents

232.10994 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.11722 149.5
[M+Na]+ 255.09916 158.6
[M-H]- 231.10266 158.9
[M+NH4]+ 250.14376 171.7
[M+K]+ 271.07310 157.8
[M+H-H2O]+ 215.10720 145.6
[M+HCOO]- 277.10814 170.0
[M+CH3COO]- 291.12379 163.8
[M+Na-2H]- 253.08461 153.4
[M]+ 232.10939 151.1
[M]- 232.11049 151.1
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