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
2
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]+ 183.137956 137.6
[M+Na]+ 205.119898 139.2
[M-H]- 181.123404 141.8
[M+NH4]+ 200.164503 153.3
[M+K]+ 221.093838 144.3
[M+H-H2O]+ 165.127940 132.3
[M+HCOO]- 227.128881 155.3
[M+CH3COO]- 241.144531 184.0
[M+Na-2H]- 203.105346 143.8
[M]+ 182.13013142 135.1
[M]- 182.13122858 135.1
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.