CID 86799

18871-14-2

Structural Information

Molecular Formula

C₁₂H₂₂O₃

SMILES

CCCCCC1COCCC1OC(=O)C

InChI

InChI=1S/C12H22O3/c1-3-4-5-6-11-9-14-8-7-12(11)15-10(2)13/h11-12H,3-9H2,1-2H3

InChIKey

VSRVCSJJKWDZSH-UHFFFAOYSA-N

Compound name

(3-pentyloxan-4-yl) acetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 3533
Patents: 214.15689 Da
Monoisotopic Mass: 2.9
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]+	215.16417	151.5
[M+Na]+	237.14611	155.6
[M-H]-	213.14961	154.6
[M+NH4]+	232.19071	168.9
[M+K]+	253.12005	156.0
[M+H-H2O]+	197.15415	145.4
[M+HCOO]-	259.15509	169.7
[M+CH3COO]-	273.17074	188.0
[M+Na-2H]-	235.13156	154.3
[M]+	214.15634	152.2
[M]-	214.15744	152.2

Literature stripe

literature stripe

Patent stripe

patents stripe