CID 71587859

Rhodinol, isobutyrate

Structural Information

Molecular Formula
C14H26O2
SMILES
C[C@@H](CCCC(=C)C)CCOC(=O)C(C)C
InChI
InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h12-13H,1,6-10H2,2-5H3/t13-/m0/s1
InChIKey
KHCGLDOOFYZQKU-ZDUSSCGKSA-N
Compound name
[(3S)-3,7-dimethyloct-7-enyl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

65
Patents

226.19328 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.20056 158.6
[M+Na]+ 249.18250 166.4
[M+NH4]+ 244.22710 164.5
[M+K]+ 265.15644 161.7
[M-H]- 225.18600 156.6
[M+Na-2H]- 247.16795 159.1
[M]+ 226.19273 158.8
[M]- 226.19383 158.8
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