CID 6532

Linalyl isobutyrate

Structural Information

Molecular Formula
C14H24O2
SMILES
CC(C)C(=O)OC(C)(CCC=C(C)C)C=C
InChI
InChI=1S/C14H24O2/c1-7-14(6,10-8-9-11(2)3)16-13(15)12(4)5/h7,9,12H,1,8,10H2,2-6H3
InChIKey
JZIARAQCPRDGAC-UHFFFAOYSA-N
Compound name
3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

3
References

1194
Patents

224.17763 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.18491 156.0
[M+Na]+ 247.16685 160.9
[M-H]- 223.17035 155.7
[M+NH4]+ 242.21145 174.5
[M+K]+ 263.14079 159.5
[M+H-H2O]+ 207.17489 151.4
[M+HCOO]- 269.17583 173.9
[M+CH3COO]- 283.19148 194.0
[M+Na-2H]- 245.15230 156.2
[M]+ 224.17708 158.7
[M]- 224.17818 158.7
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