CID 100947

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
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

No literature data available for this compound.

Patent stripe

patents stripe