CID 168446777

354814-18-9

Structural Information

Molecular Formula
C16H28O5
SMILES
CC(C)(C)CCCCCC(=O)OCC(CO)OC(=O)C=C
InChI
InChI=1S/C16H28O5/c1-5-14(18)21-13(11-17)12-20-15(19)9-7-6-8-10-16(2,3)4/h5,13,17H,1,6-12H2,2-4H3
InChIKey
YHTHHDMILJTQCD-UHFFFAOYSA-N
Compound name
(3-hydroxy-2-prop-2-enoyloxypropyl) 7,7-dimethyloctanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

300.19366 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.200936 175.1
[M+Na]+ 323.182878 178.5
[M-H]- 299.186384 172.8
[M+NH4]+ 318.227483 189.7
[M+K]+ 339.156818 177.4
[M+H-H2O]+ 283.190920 169.7
[M+HCOO]- 345.191861 191.5
[M+CH3COO]- 359.207511 202.7
[M+Na-2H]- 321.168326 174.0
[M]+ 300.19311142 180.9
[M]- 300.19420858 180.9
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.