CID 3024226

2,4-diethyloctane-1,5-diol

Structural Information

Molecular Formula
C12H26O2
SMILES
CCCC(C(CC)CC(CC)CO)O
InChI
InChI=1S/C12H26O2/c1-4-7-12(14)11(6-3)8-10(5-2)9-13/h10-14H,4-9H2,1-3H3
InChIKey
QDKYZXPQXKTGRB-UHFFFAOYSA-N
Compound name
2,4-diethyloctane-1,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

196
Patents

202.19328 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.20056 155.3
[M+Na]+ 225.18250 158.5
[M-H]- 201.18600 151.8
[M+NH4]+ 220.22710 173.1
[M+K]+ 241.15644 157.2
[M+H-H2O]+ 185.19054 150.2
[M+HCOO]- 247.19148 171.6
[M+CH3COO]- 261.20713 186.5
[M+Na-2H]- 223.16795 154.2
[M]+ 202.19273 155.9
[M]- 202.19383 155.9
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