CID 61021

Metaldehyde

Structural Information

Molecular Formula

C₈H₁₆O₄

SMILES

CC1OC(OC(OC(O1)C)C)C

InChI

InChI=1S/C8H16O4/c1-5-9-6(2)11-8(4)12-7(3)10-5/h5-8H,1-4H3

InChIKey

GKKDCARASOJPNG-UHFFFAOYSA-N

Compound name

2,4,6,8-tetramethyl-1,3,5,7-tetraoxocane

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 131
References: 22592
Patents: 176.10486 Da
Monoisotopic Mass: 1.1
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]+	177.11214	148.0
[M+Na]+	199.09408	153.3
[M-H]-	175.09758	151.2
[M+NH4]+	194.13868	155.2
[M+K]+	215.06802	156.1
[M+H-H2O]+	159.10212	145.0
[M+HCOO]-	221.10306	155.8
[M+CH3COO]-	235.11871	221.7
[M+Na-2H]-	197.07953	149.5
[M]+	176.10431	149.5
[M]-	176.10541	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe