CID 108231

1,1,3-triethoxyheptane

Structural Information

Molecular Formula
C13H28O3
SMILES
CCCCC(CC(OCC)OCC)OCC
InChI
InChI=1S/C13H28O3/c1-5-9-10-12(14-6-2)11-13(15-7-3)16-8-4/h12-13H,5-11H2,1-4H3
InChIKey
LGHYVXDAOJQRAV-UHFFFAOYSA-N
Compound name
1,1,3-triethoxyheptane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

232.20384 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.21112 161.2
[M+Na]+ 255.19306 165.1
[M-H]- 231.19656 160.3
[M+NH4]+ 250.23766 179.3
[M+K]+ 271.16700 165.4
[M+H-H2O]+ 215.20110 155.2
[M+HCOO]- 277.20204 181.5
[M+CH3COO]- 291.21769 195.8
[M+Na-2H]- 253.17851 162.0
[M]+ 232.20329 168.3
[M]- 232.20439 168.3
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.