CID 77817

4,8-dioxaundecane-1,11-diol

Structural Information

Molecular Formula
C9H20O4
SMILES
C(CO)COCCCOCCCO
InChI
InChI=1S/C9H20O4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h10-11H,1-9H2
InChIKey
SZXVPIADNSVGTK-UHFFFAOYSA-N
Compound name
3-[3-(3-hydroxypropoxy)propoxy]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

403
Patents

192.13615 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.14343 145.1
[M+Na]+ 215.12537 150.1
[M-H]- 191.12887 141.8
[M+NH4]+ 210.16997 163.3
[M+K]+ 231.09931 149.1
[M+H-H2O]+ 175.13341 139.8
[M+HCOO]- 237.13435 165.8
[M+CH3COO]- 251.15000 178.9
[M+Na-2H]- 213.11082 149.6
[M]+ 192.13560 149.5
[M]- 192.13670 149.5
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

No patent data available for this compound.