CID 173535

Prenyl isobutyrate

Structural Information

Molecular Formula
C9H16O2
SMILES
CC(C)C(=O)OCC=C(C)C
InChI
InChI=1S/C9H16O2/c1-7(2)5-6-11-9(10)8(3)4/h5,8H,6H2,1-4H3
InChIKey
YSJHMPXIMIOXGU-UHFFFAOYSA-N
Compound name
3-methylbut-2-enyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

38
Patents

156.11504 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 136.3
[M+Na]+ 179.10426 142.4
[M-H]- 155.10776 136.5
[M+NH4]+ 174.14886 157.5
[M+K]+ 195.07820 142.6
[M+H-H2O]+ 139.11230 131.7
[M+HCOO]- 201.11324 157.1
[M+CH3COO]- 215.12889 179.6
[M+Na-2H]- 177.08971 138.2
[M]+ 156.11449 138.2
[M]- 156.11559 138.2
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