CID 228644

2-(2,6-dimethyl-5-heptenyl)-4-methyl-1,3-dioxane

Structural Information

Molecular Formula
C14H26O2
SMILES
CC1CCOC(O1)CC(C)CCC=C(C)C
InChI
InChI=1S/C14H26O2/c1-11(2)6-5-7-12(3)10-14-15-9-8-13(4)16-14/h6,12-14H,5,7-10H2,1-4H3
InChIKey
IKWKPGJFLCMUKW-UHFFFAOYSA-N
Compound name
2-(2,6-dimethylhept-5-enyl)-4-methyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

226.19328 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.200556 159.3
[M+Na]+ 249.182498 162.5
[M-H]- 225.186004 162.8
[M+NH4]+ 244.227103 174.9
[M+K]+ 265.156438 163.2
[M+H-H2O]+ 209.190540 153.2
[M+HCOO]- 271.191481 174.6
[M+CH3COO]- 285.207131 193.1
[M+Na-2H]- 247.167946 160.6
[M]+ 226.19273142 159.2
[M]- 226.19382858 159.2
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