CID 3084616

4-methylpentyl isobutyrate

Structural Information

Molecular Formula

C₁₀H₂₀O₂

SMILES

CC(C)CCCOC(=O)C(C)C

InChI

InChI=1S/C10H20O2/c1-8(2)6-5-7-12-10(11)9(3)4/h8-9H,5-7H2,1-4H3

InChIKey

AJCVRKAWPQPCAA-UHFFFAOYSA-N

Compound name

4-methylpentyl 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 172.14633 Da
Monoisotopic Mass: 3.2
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]+	173.153606	142.7
[M+Na]+	195.135548	148.0
[M-H]-	171.139054	142.6
[M+NH4]+	190.180153	163.2
[M+K]+	211.109488	148.5
[M+H-H2O]+	155.143590	137.8
[M+HCOO]-	217.144531	163.0
[M+CH3COO]-	231.160181	184.2
[M+Na-2H]-	193.120996	143.9
[M]+	172.14578142	145.7
[M]-	172.14687858	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe