CID 15413263

Propanoic acid, 2-hydroxy-, 3,7-dimethyl-6-octenyl ester

Structural Information

Molecular Formula
C13H24O3
SMILES
CC(CCC=C(C)C)CCOC(=O)C(C)O
InChI
InChI=1S/C13H24O3/c1-10(2)6-5-7-11(3)8-9-16-13(15)12(4)14/h6,11-12,14H,5,7-9H2,1-4H3
InChIKey
YTDFICAIKNPZRO-UHFFFAOYSA-N
Compound name
3,7-dimethyloct-6-enyl 2-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

19
Patents

228.17255 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.17983 158.9
[M+Na]+ 251.16177 162.7
[M-H]- 227.16527 157.0
[M+NH4]+ 246.20637 176.3
[M+K]+ 267.13571 161.9
[M+H-H2O]+ 211.16981 153.7
[M+HCOO]- 273.17075 176.1
[M+CH3COO]- 287.18640 191.8
[M+Na-2H]- 249.14722 156.8
[M]+ 228.17200 161.2
[M]- 228.17310 161.2
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