CID 13418080

68658-38-8

Structural Information

Molecular Formula

C₇H₁₆O₅

SMILES

COCOCC(CO)(CO)CO

InChI

InChI=1S/C7H16O5/c1-11-6-12-5-7(2-8,3-9)4-10/h8-10H,2-6H2,1H3

InChIKey

KHWWPHKWVCLYNI-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-2-(methoxymethoxymethyl)propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 180.09978 Da
Monoisotopic Mass: -1.9
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]+	181.107056	139.6
[M+Na]+	203.088998	145.2
[M-H]-	179.092504	135.4
[M+NH4]+	198.133603	157.5
[M+K]+	219.062938	144.8
[M+H-H2O]+	163.097040	135.2
[M+HCOO]-	225.097981	158.1
[M+CH3COO]-	239.113631	172.8
[M+Na-2H]-	201.074446	145.4
[M]+	180.09923142	142.3
[M]-	180.10032858	142.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe