CID 161960

38285-49-3

Structural Information

Molecular Formula

C₁₂H₂₂O₃

SMILES

CCCCC1COCC(C1OC(=O)C)C

InChI

InChI=1S/C12H22O3/c1-4-5-6-11-8-14-7-9(2)12(11)15-10(3)13/h9,11-12H,4-8H2,1-3H3

InChIKey

XWNKVSFNBVIKJB-UHFFFAOYSA-N

Compound name

(3-butyl-5-methyloxan-4-yl) acetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 212
Patents: 214.15689 Da
Monoisotopic Mass: 2.8
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	150.8
[M+Na]+	237.146108	155.8
[M-H]-	213.149614	154.2
[M+NH4]+	232.190713	168.5
[M+K]+	253.120048	156.2
[M+H-H2O]+	197.154150	145.0
[M+HCOO]-	259.155091	169.0
[M+CH3COO]-	273.170741	189.2
[M+Na-2H]-	235.131556	152.9
[M]+	214.15634142	151.8
[M]-	214.15743858	151.8

Literature stripe

literature stripe

Patent stripe

patents stripe