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

420
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

literature stripe

Patent stripe

patents stripe