CID 111440

Citronellyl isovalerate

Structural Information

Molecular Formula
C15H28O2
SMILES
CC(C)CC(=O)OCCC(C)CCC=C(C)C
InChI
InChI=1S/C15H28O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,13-14H,6,8-11H2,1-5H3
InChIKey
WZTNQQJXPYEGAF-UHFFFAOYSA-N
Compound name
3,7-dimethyloct-6-enyl 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

300
Patents

240.20892 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.21620 164.4
[M+Na]+ 263.19814 167.9
[M-H]- 239.20164 163.6
[M+NH4]+ 258.24274 182.2
[M+K]+ 279.17208 166.9
[M+H-H2O]+ 223.20618 158.8
[M+HCOO]- 285.20712 182.3
[M+CH3COO]- 299.22277 198.5
[M+Na-2H]- 261.18359 161.8
[M]+ 240.20837 167.9
[M]- 240.20947 167.9
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