CID 11971122

2-methyl-1,4-dioxecane-5,10-dione

Structural Information

Molecular Formula
C9H14O4
SMILES
CC1COC(=O)CCCCC(=O)O1
InChI
InChI=1S/C9H14O4/c1-7-6-12-8(10)4-2-3-5-9(11)13-7/h7H,2-6H2,1H3
InChIKey
VGHCVSPDKSEROA-UHFFFAOYSA-N
Compound name
2-methyl-1,4-dioxecane-5,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2740
Patents

186.0892 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.096476 135.2
[M+Na]+ 209.078418 141.5
[M-H]- 185.081924 137.3
[M+NH4]+ 204.123023 149.8
[M+K]+ 225.052358 144.1
[M+H-H2O]+ 169.086460 133.2
[M+HCOO]- 231.087401 153.1
[M+CH3COO]- 245.103051 175.7
[M+Na-2H]- 207.063866 140.2
[M]+ 186.08865142 131.4
[M]- 186.08974858 131.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe