CID 101364

1,1-diethoxyoctane

Structural Information

Molecular Formula
C12H26O2
SMILES
CCCCCCCC(OCC)OCC
InChI
InChI=1S/C12H26O2/c1-4-7-8-9-10-11-12(13-5-2)14-6-3/h12H,4-11H2,1-3H3
InChIKey
BRKIPAWFUDCCOO-UHFFFAOYSA-N
Compound name
1,1-diethoxyoctane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

83
Patents

202.19328 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.20056 153.2
[M+Na]+ 225.18250 157.7
[M-H]- 201.18600 152.5
[M+NH4]+ 220.22710 172.6
[M+K]+ 241.15644 157.4
[M+H-H2O]+ 185.19054 147.6
[M+HCOO]- 247.19148 174.6
[M+CH3COO]- 261.20713 190.1
[M+Na-2H]- 223.16795 155.8
[M]+ 202.19273 159.1
[M]- 202.19383 159.1
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