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

24569
Patents

176.10486 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.