CID 71587859

Rhodinyl 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

66
Patents

226.19328 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.200556 159.5
[M+Na]+ 249.182498 163.3
[M-H]- 225.186004 158.8
[M+NH4]+ 244.227103 177.7
[M+K]+ 265.156438 162.6
[M+H-H2O]+ 209.190540 154.1
[M+HCOO]- 271.191481 177.7
[M+CH3COO]- 285.207131 196.2
[M+Na-2H]- 247.167946 157.4
[M]+ 226.19273142 162.7
[M]- 226.19382858 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