CID 171023

Ethanone, 2,2,2-trichloro-1-[4-(1,1-dimethylethyl)phenyl]-

Structural Information

Molecular Formula
C12H13Cl3O
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C12H13Cl3O/c1-11(2,3)9-6-4-8(5-7-9)10(16)12(13,14)15/h4-7H,1-3H3
InChIKey
IMDHDEPPVWETOI-UHFFFAOYSA-N
Compound name
1-(4-tert-butylphenyl)-2,2,2-trichloroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5887
Patents

278.0032 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.01048 156.8
[M+Na]+ 300.99242 166.0
[M-H]- 276.99592 159.2
[M+NH4]+ 296.03702 174.7
[M+K]+ 316.96636 160.1
[M+H-H2O]+ 261.00046 153.9
[M+HCOO]- 323.00140 161.8
[M+CH3COO]- 337.01705 196.6
[M+Na-2H]- 298.97787 160.8
[M]+ 278.00265 160.4
[M]- 278.00375 160.4
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