CID 115622

63991-86-6

Structural Information

Molecular Formula

C₁₄H₁₈O₅

SMILES

CC1=CC=CC=C1OCC(COC(=O)C)OC(=O)C

InChI

InChI=1S/C14H18O5/c1-10-6-4-5-7-14(10)18-9-13(19-12(3)16)8-17-11(2)15/h4-7,13H,8-9H2,1-3H3

InChIKey

CVMSKRHCTWCITE-UHFFFAOYSA-N

Compound name

[2-acetyloxy-3-(2-methylphenoxy)propyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 266.11542 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]+	267.122696	159.8
[M+Na]+	289.104638	165.6
[M-H]-	265.108144	163.1
[M+NH4]+	284.149243	176.2
[M+K]+	305.078578	165.6
[M+H-H2O]+	249.112680	153.0
[M+HCOO]-	311.113621	181.2
[M+CH3COO]-	325.129271	197.2
[M+Na-2H]-	287.090086	161.1
[M]+	266.11487142	165.7
[M]-	266.11596858	165.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.