CID 21622611

1,8-dioxacyclotetradecane-2,7-dione

Structural Information

Molecular Formula
C12H20O4
SMILES
C1CCCOC(=O)CCCCC(=O)OCC1
InChI
InChI=1S/C12H20O4/c13-11-7-3-4-8-12(14)16-10-6-2-1-5-9-15-11/h1-10H2
InChIKey
RNQBCZCPNUHWLV-UHFFFAOYSA-N
Compound name
1,8-dioxacyclotetradecane-2,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2967
Patents

228.13615 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.143426 149.0
[M+Na]+ 251.125368 152.1
[M-H]- 227.128874 151.1
[M+NH4]+ 246.169973 160.9
[M+K]+ 267.099308 154.3
[M+H-H2O]+ 211.133410 146.6
[M+HCOO]- 273.134351 164.1
[M+CH3COO]- 287.150001 179.5
[M+Na-2H]- 249.110816 152.3
[M]+ 228.13560142 141.0
[M]- 228.13669858 141.0
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