CID 115889

63938-45-4

Structural Information

Molecular Formula
C11H13Cl3O3
SMILES
CC(C)(C)C1=CC=C(O1)C(=O)OCC(Cl)(Cl)Cl
InChI
InChI=1S/C11H13Cl3O3/c1-10(2,3)8-5-4-7(17-8)9(15)16-6-11(12,13)14/h4-5H,6H2,1-3H3
InChIKey
KJANJZUJQIINKA-UHFFFAOYSA-N
Compound name
2,2,2-trichloroethyl 5-tert-butylfuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.99304 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.00032 163.9
[M+Na]+ 320.98226 173.2
[M-H]- 296.98576 167.1
[M+NH4]+ 316.02686 181.4
[M+K]+ 336.95620 169.4
[M+H-H2O]+ 280.99030 161.1
[M+HCOO]- 342.99124 169.2
[M+CH3COO]- 357.00689 196.9
[M+Na-2H]- 318.96771 167.2
[M]+ 297.99249 170.5
[M]- 297.99359 170.5
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

No patent data available for this compound.