CID 53438979

3-heptene, 5,7,7-triethoxy-

Structural Information

Molecular Formula
C13H26O3
SMILES
CCC=CC(CC(OCC)OCC)OCC
InChI
InChI=1S/C13H26O3/c1-5-9-10-12(14-6-2)11-13(15-7-3)16-8-4/h9-10,12-13H,5-8,11H2,1-4H3
InChIKey
YMPURWKRLGBYLD-UHFFFAOYSA-N
Compound name
5,7,7-triethoxyhept-3-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.1882 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.195476 159.7
[M+Na]+ 253.177418 163.9
[M-H]- 229.180924 158.9
[M+NH4]+ 248.222023 177.9
[M+K]+ 269.151358 163.6
[M+H-H2O]+ 213.185460 153.8
[M+HCOO]- 275.186401 180.2
[M+CH3COO]- 289.202051 194.3
[M+Na-2H]- 251.162866 160.5
[M]+ 230.18765142 166.0
[M]- 230.18874858 166.0
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

No patent data available for this compound.