CID 111610

1,3-dioxepin, 5,6-didehydro-2-hexyl-4,7-dihydro-

Structural Information

Molecular Formula
C11H18O2
SMILES
CCCCCCC1OCC#CCO1
InChI
InChI=1S/C11H18O2/c1-2-3-4-5-8-11-12-9-6-7-10-13-11/h11H,2-5,8-10H2,1H3
InChIKey
OTEIBXNTZPRYOA-UHFFFAOYSA-N
Compound name
2-hexyl-1,3-dioxacyclohept-5-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.13068 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.13796 144.5
[M+Na]+ 205.11990 153.1
[M+NH4]+ 200.16450 151.9
[M+K]+ 221.09384 148.6
[M-H]- 181.12340 148.2
[M+Na-2H]- 203.10535 148.0
[M]+ 182.13013 146.7
[M]- 182.13123 146.7
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.