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 168.1
[M+Na]+ 339.05252 176.0
[M-H]- 315.05602 170.0
[M+NH4]+ 334.09712 188.6
[M+K]+ 355.02646 175.1
[M+H-H2O]+ 299.06056 163.5
[M+HCOO]- 361.06150 166.8
[M+CH3COO]- 375.07715 178.3
[M+Na-2H]- 337.03797 181.2
[M]+ 316.06275 176.5
[M]- 316.06385 176.5
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