CID 153372430

Refchem:473120

Structural Information

Molecular Formula
C16H28O5
SMILES
CCCCC(C)(CCC)C(=O)OCC(COC(=O)C=C)O
InChI
InChI=1S/C16H28O5/c1-5-8-10-16(4,9-6-2)15(19)21-12-13(17)11-20-14(18)7-3/h7,13,17H,3,5-6,8-12H2,1-2,4H3
InChIKey
NWJFTRFIHJSQHE-UHFFFAOYSA-N
Compound name
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methyl-2-propylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

300.19366 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.200936 174.9
[M+Na]+ 323.182878 178.2
[M-H]- 299.186384 172.5
[M+NH4]+ 318.227483 189.4
[M+K]+ 339.156818 177.1
[M+H-H2O]+ 283.190920 169.4
[M+HCOO]- 345.191861 191.3
[M+CH3COO]- 359.207511 203.3
[M+Na-2H]- 321.168326 173.8
[M]+ 300.19311142 180.8
[M]- 300.19420858 180.8
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