CID 49988

Tetrahydrogeranyl butyrate

Structural Information

Molecular Formula
C14H28O2
SMILES
CCCC(=O)OCCC(C)CCCC(C)C
InChI
InChI=1S/C14H28O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h12-13H,5-11H2,1-4H3
InChIKey
MHOJKRQFONEPRN-UHFFFAOYSA-N
Compound name
3,7-dimethyloctyl butanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

93
Patents

228.20892 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.21620 159.4
[M+Na]+ 251.19814 167.5
[M+NH4]+ 246.24274 165.8
[M+K]+ 267.17208 162.0
[M-H]- 227.20164 157.9
[M+Na-2H]- 249.18359 160.4
[M]+ 228.20837 159.8
[M]- 228.20947 159.8
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