CID 3018441

Ns00059323

Structural Information

Molecular Formula
C13H28O4
SMILES
CCC(O)OCCCOCCCOCC(C)C
InChI
InChI=1S/C13H28O4/c1-4-13(14)17-10-6-8-15-7-5-9-16-11-12(2)3/h12-14H,4-11H2,1-3H3
InChIKey
RZIKXBGEZIUVEO-UHFFFAOYSA-N
Compound name
1-[3-[3-(2-methylpropoxy)propoxy]propoxy]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.19876 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.206036 164.4
[M+Na]+ 271.187978 167.7
[M-H]- 247.191484 162.0
[M+NH4]+ 266.232583 181.0
[M+K]+ 287.161918 167.6
[M+H-H2O]+ 231.196020 158.3
[M+HCOO]- 293.196961 183.3
[M+CH3COO]- 307.212611 195.1
[M+Na-2H]- 269.173426 164.7
[M]+ 248.19821142 170.9
[M]- 248.19930858 170.9
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

No patent data available for this compound.