CID 153372430

Dtxsid801019597

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

46
Patents

300.19366 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.20094 174.9
[M+Na]+ 323.18288 178.2
[M-H]- 299.18638 172.5
[M+NH4]+ 318.22748 189.4
[M+K]+ 339.15682 177.1
[M+H-H2O]+ 283.19092 169.4
[M+HCOO]- 345.19186 191.3
[M+CH3COO]- 359.20751 203.3
[M+Na-2H]- 321.16833 173.8
[M]+ 300.19311 180.8
[M]- 300.19421 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