CID 60985

Citronellyl isobutyrate

Structural Information

Molecular Formula
C14H26O2
SMILES
CC(C)C(=O)OCCC(C)CCC=C(C)C
InChI
InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,12-13H,6,8-10H2,1-5H3
InChIKey
ZGPPERKMXSGYRK-UHFFFAOYSA-N
Compound name
3,7-dimethyloct-6-enyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

1293
Patents

226.19328 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.20056 158.8
[M+Na]+ 249.18250 166.6
[M+NH4]+ 244.22710 164.7
[M+K]+ 265.15644 161.8
[M-H]- 225.18600 156.7
[M+Na-2H]- 247.16795 159.2
[M]+ 226.19273 158.9
[M]- 226.19383 158.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe