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

1
Patents

232.20384 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.211116 161.2
[M+Na]+ 255.193058 165.1
[M-H]- 231.196564 160.3
[M+NH4]+ 250.237663 179.3
[M+K]+ 271.166998 165.4
[M+H-H2O]+ 215.201100 155.2
[M+HCOO]- 277.202041 181.5
[M+CH3COO]- 291.217691 195.8
[M+Na-2H]- 253.178506 162.0
[M]+ 232.20329142 168.3
[M]- 232.20438858 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

patents stripe