CID 173534

Prenyl caproate

Structural Information

Molecular Formula
C11H20O2
SMILES
CCCCCC(=O)OCC=C(C)C
InChI
InChI=1S/C11H20O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h8H,4-7,9H2,1-3H3
InChIKey
MUVXQQVJNUBWPF-UHFFFAOYSA-N
Compound name
3-methylbut-2-enyl hexanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

152
Patents

184.14633 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.153606 145.8
[M+Na]+ 207.135548 151.3
[M-H]- 183.139054 145.6
[M+NH4]+ 202.180153 165.9
[M+K]+ 223.109488 150.5
[M+H-H2O]+ 167.143590 140.7
[M+HCOO]- 229.144531 167.0
[M+CH3COO]- 243.160181 184.8
[M+Na-2H]- 205.120996 147.8
[M]+ 184.14578142 149.1
[M]- 184.14687858 149.1
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