CID 109131

2-hexyl-4,7-dihydro-1,3-dioxepin

Structural Information

Molecular Formula
C11H20O2
SMILES
CCCCCCC1OCC=CCO1
InChI
InChI=1S/C11H20O2/c1-2-3-4-5-8-11-12-9-6-7-10-13-11/h6-7,11H,2-5,8-10H2,1H3
InChIKey
BKMHRWAUFCKQFT-UHFFFAOYSA-N
Compound name
2-hexyl-4,7-dihydro-1,3-dioxepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.14633 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.15361 137.0
[M+Na]+ 207.13555 139.6
[M-H]- 183.13905 141.7
[M+NH4]+ 202.18015 152.8
[M+K]+ 223.10949 144.6
[M+H-H2O]+ 167.14359 131.8
[M+HCOO]- 229.14453 155.9
[M+CH3COO]- 243.16018 184.0
[M+Na-2H]- 205.12100 143.9
[M]+ 184.14578 135.6
[M]- 184.14688 135.6
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.