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 137.6
[M+Na]+ 205.11990 139.2
[M-H]- 181.12340 141.8
[M+NH4]+ 200.16450 153.3
[M+K]+ 221.09384 144.3
[M+H-H2O]+ 165.12794 132.3
[M+HCOO]- 227.12888 155.3
[M+CH3COO]- 241.14453 184.0
[M+Na-2H]- 203.10535 143.8
[M]+ 182.13013 135.1
[M]- 182.13123 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.