CID 175742

1-(3,4-dichlorophenyl)-4-tert-butylbicycloorthocarboxylate

Structural Information

Molecular Formula
C15H18Cl2O3
SMILES
CC(C)(C)C12COC(OC1)(OC2)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C15H18Cl2O3/c1-13(2,3)14-7-18-15(19-8-14,20-9-14)10-4-5-11(16)12(17)6-10/h4-6H,7-9H2,1-3H3
InChIKey
IGIVPHZQIIYYDY-UHFFFAOYSA-N
Compound name
4-tert-butyl-1-(3,4-dichlorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

316.0633 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.07058 167.6
[M+Na]+ 339.05252 181.6
[M+NH4]+ 334.09712 181.0
[M+K]+ 355.02646 170.6
[M-H]- 315.05602 171.5
[M+Na-2H]- 337.03797 169.8
[M]+ 316.06275 172.0
[M]- 316.06385 172.0
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

patents stripe