CID 15927667

Apiitol

Structural Information

Molecular Formula

C₅H₁₂O₅

SMILES

C(C(C(CO)(CO)O)O)O

InChI

InChI=1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2

InChIKey

SDXWEZQDLHNYFR-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)butane-1,2,3,4-tetrol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 21
Patents: 152.06847 Da
Monoisotopic Mass: -3.2
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]+	153.075746	132.1
[M+Na]+	175.057688	137.5
[M-H]-	151.061194	125.5
[M+NH4]+	170.102293	149.5
[M+K]+	191.031628	136.2
[M+H-H2O]+	135.065730	128.5
[M+HCOO]-	197.066671	147.1
[M+CH3COO]-	211.082321	162.9
[M+Na-2H]-	173.043136	136.4
[M]+	152.06792142	129.5
[M]-	152.06901858	129.5

Literature stripe

literature stripe

Patent stripe

patents stripe