CID 130490

6-t-butyl-1,3,8-trichlorodibenzofuran

Structural Information

Molecular Formula
C16H13Cl3O
SMILES
CC(C)(C)C1=CC(=CC2=C1OC3=C2C(=CC(=C3)Cl)Cl)Cl
InChI
InChI=1S/C16H13Cl3O/c1-16(2,3)11-5-8(17)4-10-14-12(19)6-9(18)7-13(14)20-15(10)11/h4-7H,1-3H3
InChIKey
NEMXOMXYPDWFFE-UHFFFAOYSA-N
Compound name
6-tert-butyl-1,3,8-trichlorodibenzofuran
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

11
Patents

326.0032 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.01048 174.2
[M+Na]+ 348.99242 188.4
[M-H]- 324.99592 179.7
[M+NH4]+ 344.03702 193.6
[M+K]+ 364.96636 181.7
[M+H-H2O]+ 309.00046 170.7
[M+HCOO]- 371.00140 180.5
[M+CH3COO]- 385.01705 186.7
[M+Na-2H]- 346.97787 178.1
[M]+ 326.00265 183.0
[M]- 326.00375 183.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe