CID 116180

1,2,3-propanetriol, 1,3-bis(3-pentyl)-2-propyl triether

Structural Information

Molecular Formula
C16H34O3
SMILES
CCCOC(COC(CC)CC)COC(CC)CC
InChI
InChI=1S/C16H34O3/c1-6-11-17-16(12-18-14(7-2)8-3)13-19-15(9-4)10-5/h14-16H,6-13H2,1-5H3
InChIKey
ROMXPRAUBHSPAN-UHFFFAOYSA-N
Compound name
3-(3-pentan-3-yloxy-2-propoxypropoxy)pentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.2508 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.25808 175.5
[M+Na]+ 297.24002 177.9
[M-H]- 273.24352 174.1
[M+NH4]+ 292.28462 191.8
[M+K]+ 313.21396 177.8
[M+H-H2O]+ 257.24806 169.0
[M+HCOO]- 319.24900 193.7
[M+CH3COO]- 333.26465 205.6
[M+Na-2H]- 295.22547 173.4
[M]+ 274.25025 183.0
[M]- 274.25135 183.0
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.