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]+ 265.062606 151.8
[M+Na]+ 287.044548 164.1
[M-H]- 263.048054 153.2
[M+NH4]+ 282.089153 171.6
[M+K]+ 303.018488 155.6
[M+H-H2O]+ 247.052590 140.8
[M+HCOO]- 309.053531 154.2
[M+CH3COO]- 323.069181 162.1
[M+Na-2H]- 285.029996 164.7
[M]+ 264.05478142 153.0
[M]- 264.05587858 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.