CID 98084

64058-38-4

Structural Information

Molecular Formula

C₁₃H₂₂O₆

SMILES

CCCCOC(=O)OC(C)C(=O)OCC1CCCO1

InChI

InChI=1S/C13H22O6/c1-3-4-7-17-13(15)19-10(2)12(14)18-9-11-6-5-8-16-11/h10-11H,3-9H2,1-2H3

InChIKey

YMURBNOJOCMCNI-UHFFFAOYSA-N

Compound name

oxolan-2-ylmethyl 2-butoxycarbonyloxypropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 274.14163 Da
Monoisotopic Mass: 2.5
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]+	275.14891	165.3
[M+Na]+	297.13085	168.5
[M-H]-	273.13435	168.1
[M+NH4]+	292.17545	181.4
[M+K]+	313.10479	170.4
[M+H-H2O]+	257.13889	159.1
[M+HCOO]-	319.13983	184.1
[M+CH3COO]-	333.15548	195.3
[M+Na-2H]-	295.11630	164.8
[M]+	274.14108	170.2
[M]-	274.14218	170.2

Literature stripe

literature stripe

Patent stripe

patents stripe