CID 100946

1,3-bis[(2-ethylhexyl)oxy]propan-2-ol

Structural Information

Molecular Formula
C19H40O3
SMILES
CCCCC(CC)COCC(COCC(CC)CCCC)O
InChI
InChI=1S/C19H40O3/c1-5-9-11-17(7-3)13-21-15-19(20)16-22-14-18(8-4)12-10-6-2/h17-20H,5-16H2,1-4H3
InChIKey
PHAAUEVTVVDDGA-UHFFFAOYSA-N
Compound name
1,3-bis(2-ethylhexoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

316.29776 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.305036 189.7
[M+Na]+ 339.286978 190.3
[M-H]- 315.290484 186.2
[M+NH4]+ 334.331583 203.5
[M+K]+ 355.260918 188.7
[M+H-H2O]+ 299.295020 182.8
[M+HCOO]- 361.295961 205.4
[M+CH3COO]- 375.311611 211.8
[M+Na-2H]- 337.272426 185.4
[M]+ 316.29721142 196.4
[M]- 316.29830858 196.4
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