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

9
Patents

228.17255 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.179826 158.9
[M+Na]+ 251.161768 162.7
[M-H]- 227.165274 157.0
[M+NH4]+ 246.206373 176.3
[M+K]+ 267.135708 161.9
[M+H-H2O]+ 211.169810 153.7
[M+HCOO]- 273.170751 176.1
[M+CH3COO]- 287.186401 191.8
[M+Na-2H]- 249.147216 156.8
[M]+ 228.17200142 161.2
[M]- 228.17309858 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