CID 81367

6942-59-2

Structural Information

Molecular Formula

C₁₀H₁₈O₅

SMILES

CCC(=O)OCCOCCOC(=O)CC

InChI

InChI=1S/C10H18O5/c1-3-9(11)14-7-5-13-6-8-15-10(12)4-2/h3-8H2,1-2H3

InChIKey

YMMVCTFOVNOGFQ-UHFFFAOYSA-N

Compound name

2-(2-propanoyloxyethoxy)ethyl propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1125
Patents: 218.11542 Da
Monoisotopic Mass: 0.8
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]+	219.122696	149.3
[M+Na]+	241.104638	155.0
[M-H]-	217.108144	149.0
[M+NH4]+	236.149243	167.8
[M+K]+	257.078578	155.9
[M+H-H2O]+	201.112680	143.6
[M+HCOO]-	263.113621	171.5
[M+CH3COO]-	277.129271	187.7
[M+Na-2H]-	239.090086	151.9
[M]+	218.11487142	156.6
[M]-	218.11596858	156.6

Literature stripe

literature stripe

Patent stripe

patents stripe