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]+ 231.19548 159.7
[M+Na]+ 253.17742 163.9
[M-H]- 229.18092 158.9
[M+NH4]+ 248.22202 177.9
[M+K]+ 269.15136 163.6
[M+H-H2O]+ 213.18546 153.8
[M+HCOO]- 275.18640 180.2
[M+CH3COO]- 289.20205 194.3
[M+Na-2H]- 251.16287 160.5
[M]+ 230.18765 166.0
[M]- 230.18875 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.