CID 3077354

2,6,7-trioxabicyclo(2.2.2)octane, 4-(chloromethyl)-1-(4-ethynylphenyl)-

Structural Information

Molecular Formula
C14H13ClO3
SMILES
C#CC1=CC=C(C=C1)C23OCC(CO2)(CO3)CCl
InChI
InChI=1S/C14H13ClO3/c1-2-11-3-5-12(6-4-11)14-16-8-13(7-15,9-17-14)10-18-14/h1,3-6H,7-10H2
InChIKey
OCKGVXFYNGTRFP-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.05533 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.06261 151.8
[M+Na]+ 287.04455 164.1
[M-H]- 263.04805 153.2
[M+NH4]+ 282.08915 171.6
[M+K]+ 303.01849 155.6
[M+H-H2O]+ 247.05259 140.8
[M+HCOO]- 309.05353 154.2
[M+CH3COO]- 323.06918 162.1
[M+Na-2H]- 285.03000 164.7
[M]+ 264.05478 153.0
[M]- 264.05588 153.0
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.