CID 11344163

2,4-diethyl-1,5-pentanediol

Structural Information

Molecular Formula
C9H20O2
SMILES
CCC(CC(CC)CO)CO
InChI
InChI=1S/C9H20O2/c1-3-8(6-10)5-9(4-2)7-11/h8-11H,3-7H2,1-2H3
InChIKey
OJRJDENLRJHEJO-UHFFFAOYSA-N
Compound name
2,4-diethylpentane-1,5-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10898
Patents

160.14633 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.15361 141.2
[M+Na]+ 183.13555 145.9
[M-H]- 159.13905 138.2
[M+NH4]+ 178.18015 160.8
[M+K]+ 199.10949 144.9
[M+H-H2O]+ 143.14359 136.6
[M+HCOO]- 205.14453 159.5
[M+CH3COO]- 219.16018 176.6
[M+Na-2H]- 181.12100 143.0
[M]+ 160.14578 141.4
[M]- 160.14688 141.4
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