CID 166342

Buten-2-yl (3-methylbutoxy)acetate

Structural Information

Molecular Formula

C₁₁H₂₀O₃

SMILES

CC=CCOC(=O)COCCC(C)C

InChI

InChI=1S/C11H20O3/c1-4-5-7-14-11(12)9-13-8-6-10(2)3/h4-5,10H,6-9H2,1-3H3

InChIKey

HAQZXWILUDCVSQ-UHFFFAOYSA-N

Compound name

but-2-enyl 2-(3-methylbutoxy)acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 200.14125 Da
Monoisotopic Mass: 2.6
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]+	201.148526	148.8
[M+Na]+	223.130468	154.3
[M-H]-	199.133974	148.5
[M+NH4]+	218.175073	168.2
[M+K]+	239.104408	153.9
[M+H-H2O]+	183.138510	143.5
[M+HCOO]-	245.139451	170.2
[M+CH3COO]-	259.155101	186.7
[M+Na-2H]-	221.115916	150.8
[M]+	200.14070142	153.5
[M]-	200.14179858	153.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe