CID 6437337

Einecs 225-251-5

Structural Information

Molecular Formula
C13H22O3
SMILES
CC(=CCC/C(=C/C1OCC(CO1)O)/C)C
InChI
InChI=1S/C13H22O3/c1-10(2)5-4-6-11(3)7-13-15-8-12(14)9-16-13/h5,7,12-14H,4,6,8-9H2,1-3H3/b11-7+
InChIKey
NUQAIRUKFLHEIK-YRNVUSSQSA-N
Compound name
2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxan-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

226.15689 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.16417 157.1
[M+Na]+ 249.14611 160.6
[M-H]- 225.14961 159.4
[M+NH4]+ 244.19071 171.9
[M+K]+ 265.12005 160.5
[M+H-H2O]+ 209.15415 151.2
[M+HCOO]- 271.15509 171.7
[M+CH3COO]- 285.17074 188.1
[M+Na-2H]- 247.13156 158.5
[M]+ 226.15634 155.4
[M]- 226.15744 155.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe