CID 3020536

Butyl 3,3-dimethylbutanoate

Structural Information

Molecular Formula

C₁₀H₂₀O₂

SMILES

CCCCOC(=O)CC(C)(C)C

InChI

InChI=1S/C10H20O2/c1-5-6-7-12-9(11)8-10(2,3)4/h5-8H2,1-4H3

InChIKey

GXSOWLLSDPRKOM-UHFFFAOYSA-N

Compound name

butyl 3,3-dimethylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 172.14633 Da
Monoisotopic Mass: 3.0
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	141.9
[M+Na]+	195.135548	148.2
[M-H]-	171.139054	142.1
[M+NH4]+	190.180153	162.8
[M+K]+	211.109488	148.2
[M+H-H2O]+	155.143590	137.6
[M+HCOO]-	217.144531	162.7
[M+CH3COO]-	231.160181	182.1
[M+Na-2H]-	193.120996	146.4
[M]+	172.14578142	145.7
[M]-	172.14687858	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe