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
5
Annotation Hits

0
References

67
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 159.5
[M+Na]+ 249.18250 163.3
[M-H]- 225.18600 158.8
[M+NH4]+ 244.22710 177.7
[M+K]+ 265.15644 162.6
[M+H-H2O]+ 209.19054 154.1
[M+HCOO]- 271.19148 177.7
[M+CH3COO]- 285.20713 196.2
[M+Na-2H]- 247.16795 157.4
[M]+ 226.19273 162.7
[M]- 226.19383 162.7
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