CID 106297

1,3-dioxacyclotridecan-2-one

Structural Information

Molecular Formula
C11H20O3
SMILES
C1CCCCCOC(=O)OCCCC1
InChI
InChI=1S/C11H20O3/c12-11-13-9-7-5-3-1-2-4-6-8-10-14-11/h1-10H2
InChIKey
BNKAOFCGRFIIHY-UHFFFAOYSA-N
Compound name
1,3-dioxacyclotridecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

142
Patents

200.14125 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.148526 143.3
[M+Na]+ 223.130468 145.8
[M-H]- 199.133974 144.9
[M+NH4]+ 218.175073 156.4
[M+K]+ 239.104408 148.4
[M+H-H2O]+ 183.138510 140.8
[M+HCOO]- 245.139451 158.8
[M+CH3COO]- 259.155101 175.1
[M+Na-2H]- 221.115916 147.8
[M]+ 200.14070142 135.0
[M]- 200.14179858 135.0
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