CID 5956805

Geranyl acetoacetate

Structural Information

Molecular Formula
C14H22O3
SMILES
CC(=CCC/C(=C/COC(=O)CC(=O)C)/C)C
InChI
InChI=1S/C14H22O3/c1-11(2)6-5-7-12(3)8-9-17-14(16)10-13(4)15/h6,8H,5,7,9-10H2,1-4H3/b12-8+
InChIKey
RYILZWKGLGVPOC-XYOKQWHBSA-N
Compound name
[(2E)-3,7-dimethylocta-2,6-dienyl] 3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

146
Patents

238.15689 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.16417 159.2
[M+Na]+ 261.14611 163.7
[M-H]- 237.14961 158.6
[M+NH4]+ 256.19071 176.8
[M+K]+ 277.12005 162.3
[M+H-H2O]+ 221.15415 153.8
[M+HCOO]- 283.15509 178.0
[M+CH3COO]- 297.17074 195.0
[M+Na-2H]- 259.13156 157.3
[M]+ 238.15634 162.3
[M]- 238.15744 162.3
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