CID 89066555

Schembl13356385

Structural Information

Molecular Formula

C₆H₁₀O₅

SMILES

CC(=O)OC(CO)COC=O

InChI

InChI=1S/C6H10O5/c1-5(9)11-6(2-7)3-10-4-8/h4,6-7H,2-3H2,1H3

InChIKey

OTBZCXAQBQMYNZ-UHFFFAOYSA-N

Compound name

(1-formyloxy-3-hydroxypropan-2-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 162.05283 Da
Monoisotopic Mass: -0.6
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]+	163.06011	131.2
[M+Na]+	185.04205	138.0
[M-H]-	161.04555	130.1
[M+NH4]+	180.08665	151.0
[M+K]+	201.01599	139.0
[M+H-H2O]+	145.05009	126.4
[M+HCOO]-	207.05103	153.1
[M+CH3COO]-	221.06668	173.8
[M+Na-2H]-	183.02750	135.4
[M]+	162.05228	135.1
[M]-	162.05338	135.1

Literature stripe

literature stripe

Patent stripe

patents stripe