CID 636458

Isofuranodiene

Structural Information

Molecular Formula
C15H20O
SMILES
C/C/1=C\CC2=C(C/C(=C/CC1)/C)OC=C2C
InChI
InChI=1S/C15H20O/c1-11-5-4-6-12(2)9-15-14(8-7-11)13(3)10-16-15/h6-7,10H,4-5,8-9H2,1-3H3/b11-7+,12-6+
InChIKey
VMDXHYHOJPKFEK-IAVOFVOCSA-N
Compound name
(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

247
Patents

216.15141 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.158686 145.5
[M+Na]+ 239.140628 154.1
[M-H]- 215.144134 148.7
[M+NH4]+ 234.185233 164.0
[M+K]+ 255.114568 153.0
[M+H-H2O]+ 199.148670 143.7
[M+HCOO]- 261.149611 166.4
[M+CH3COO]- 275.165261 186.5
[M+Na-2H]- 237.126076 149.0
[M]+ 216.15086142 144.5
[M]- 216.15195858 144.5
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