CID 10219877

80548-27-2

Structural Information

Molecular Formula

C₉H₁₆O₅

SMILES

CC(=C)C(=O)OCC(CO)(CO)CO

InChI

InChI=1S/C9H16O5/c1-7(2)8(13)14-6-9(3-10,4-11)5-12/h10-12H,1,3-6H2,2H3

InChIKey

APZPSKFMSWZPKL-UHFFFAOYSA-N

Compound name

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 37225
Patents: 204.09978 Da
Monoisotopic Mass: -0.4
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]+	205.107056	146.0
[M+Na]+	227.088998	151.1
[M-H]-	203.092504	141.8
[M+NH4]+	222.133603	162.8
[M+K]+	243.062938	150.0
[M+H-H2O]+	187.097040	141.8
[M+HCOO]-	249.097981	162.3
[M+CH3COO]-	263.113631	178.1
[M+Na-2H]-	225.074446	148.4
[M]+	204.09923142	146.7
[M]-	204.10032858	146.7

Literature stripe

literature stripe

Patent stripe

patents stripe