CID 98226

73839-57-3

Structural Information

Molecular Formula
C9H9Cl3O3
SMILES
C1C=CCC(C1C(=O)C(Cl)(Cl)Cl)C(=O)O
InChI
InChI=1S/C9H9Cl3O3/c10-9(11,12)7(13)5-3-1-2-4-6(5)8(14)15/h1-2,5-6H,3-4H2,(H,14,15)
InChIKey
IWQXJQXUCSQFEC-UHFFFAOYSA-N
Compound name
6-(2,2,2-trichloroacetyl)cyclohex-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.96173 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.96901 149.4
[M+Na]+ 292.95095 156.9
[M-H]- 268.95445 150.2
[M+NH4]+ 287.99555 166.4
[M+K]+ 308.92489 151.9
[M+H-H2O]+ 252.95899 147.4
[M+HCOO]- 314.95993 152.6
[M+CH3COO]- 328.97558 190.3
[M+Na-2H]- 290.93640 151.1
[M]+ 269.96118 149.5
[M]- 269.96228 149.5
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.