CID 80504

Cyclopentyl isobutyrate

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

CC(C)C(=O)OC1CCCC1

InChI

InChI=1S/C9H16O2/c1-7(2)9(10)11-8-5-3-4-6-8/h7-8H,3-6H2,1-2H3

InChIKey

MKIBNFZXBZAOJL-UHFFFAOYSA-N

Compound name

cyclopentyl 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 334
Patents: 156.11504 Da
Monoisotopic Mass: 2.4
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	137.1
[M+Na]+	179.104258	142.1
[M-H]-	155.107764	140.0
[M+NH4]+	174.148863	159.5
[M+K]+	195.078198	142.2
[M+H-H2O]+	139.112300	131.8
[M+HCOO]-	201.113241	158.0
[M+CH3COO]-	215.128891	176.4
[M+Na-2H]-	177.089706	138.4
[M]+	156.11449142	135.5
[M]-	156.11558858	135.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe