CID 103872

Butyl 3-hydroxy-3,5-dimethylhex-4-enoate

Structural Information

Molecular Formula

C₁₂H₂₂O₃

SMILES

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

InChI

InChI=1S/C12H22O3/c1-5-6-7-15-11(13)9-12(4,14)8-10(2)3/h8,14H,5-7,9H2,1-4H3

InChIKey

QTFZJAKYCVIQBN-UHFFFAOYSA-N

Compound name

butyl 3-hydroxy-3,5-dimethylhex-4-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 214.15689 Da
Monoisotopic Mass: 2.3
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]+	215.164166	153.1
[M+Na]+	237.146108	158.2
[M-H]-	213.149614	151.5
[M+NH4]+	232.190713	171.4
[M+K]+	253.120048	157.1
[M+H-H2O]+	197.154150	148.6
[M+HCOO]-	259.155091	171.2
[M+CH3COO]-	273.170741	187.3
[M+Na-2H]-	235.131556	154.9
[M]+	214.15634142	155.9
[M]-	214.15743858	155.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.