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

6
Annotation Hits: 0
References: 34
Patents: 156.11504 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	157.122316	136.3
[M+Na]+	179.104258	142.4
[M-H]-	155.107764	136.5
[M+NH4]+	174.148863	157.5
[M+K]+	195.078198	142.6
[M+H-H2O]+	139.112300	131.7
[M+HCOO]-	201.113241	157.1
[M+CH3COO]-	215.128891	179.6
[M+Na-2H]-	177.089706	138.2
[M]+	156.11449142	138.2
[M]-	156.11558858	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe