CID 3039726

3,3-diethyl-1,5-pentanediol

Structural Information

Molecular Formula
C9H20O2
SMILES
CCC(CC)(CCO)CCO
InChI
InChI=1S/C9H20O2/c1-3-9(4-2,5-7-10)6-8-11/h10-11H,3-8H2,1-2H3
InChIKey
IHYOEGZUFPLXIS-UHFFFAOYSA-N
Compound name
3,3-diethylpentane-1,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

577
Patents

160.14633 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.15361 140.3
[M+Na]+ 183.13555 145.9
[M-H]- 159.13905 137.5
[M+NH4]+ 178.18015 160.1
[M+K]+ 199.10949 144.3
[M+H-H2O]+ 143.14359 136.3
[M+HCOO]- 205.14453 159.0
[M+CH3COO]- 219.16018 175.2
[M+Na-2H]- 181.12100 145.4
[M]+ 160.14578 141.3
[M]- 160.14688 141.3
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