CID 69644

1,1-diethoxyheptane

Structural Information

Molecular Formula
C11H24O2
SMILES
CCCCCCC(OCC)OCC
InChI
InChI=1S/C11H24O2/c1-4-7-8-9-10-11(12-5-2)13-6-3/h11H,4-10H2,1-3H3
InChIKey
UGOCNHASEZIJFQ-UHFFFAOYSA-N
Compound name
1,1-diethoxyheptane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

1535
Patents

188.17763 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.184906 148.6
[M+Na]+ 211.166848 153.5
[M-H]- 187.170354 148.0
[M+NH4]+ 206.211453 168.6
[M+K]+ 227.140788 153.4
[M+H-H2O]+ 171.174890 143.1
[M+HCOO]- 233.175831 170.2
[M+CH3COO]- 247.191481 187.1
[M+Na-2H]- 209.152296 151.7
[M]+ 188.17708142 154.1
[M]- 188.17817858 154.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe