CID 5317425

Isofuranodienone

Structural Information

Molecular Formula
C15H18O2
SMILES
C/C/1=C/C(=O)C2=C(C/C(=C/CC1)/C)OC=C2C
InChI
InChI=1S/C15H18O2/c1-10-5-4-6-11(2)8-14-15(13(16)7-10)12(3)9-17-14/h6-7,9H,4-5,8H2,1-3H3/b10-7-,11-6+
InChIKey
XVOHELPNOXGRBQ-IKVLVDHLSA-N
Compound name
(5Z,9E)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

74
Patents

230.13068 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.13796 147.1
[M+Na]+ 253.11990 156.8
[M-H]- 229.12340 150.6
[M+NH4]+ 248.16450 165.1
[M+K]+ 269.09384 155.5
[M+H-H2O]+ 213.12794 145.5
[M+HCOO]- 275.12888 168.3
[M+CH3COO]- 289.14453 188.8
[M+Na-2H]- 251.10535 150.0
[M]+ 230.13013 147.2
[M]- 230.13123 147.2
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