CID 71312470

2-{2-chloro-4-mesyl-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}-4,6-dihydroxycyclohexane-1,3-dione

Structural Information

Molecular Formula
C17H16ClF3O8S
SMILES
CS(=O)(=O)C1=C(C(=C(C=C1)C(=O)C2C(=O)C(CC(C2=O)O)O)Cl)COCC(F)(F)F
InChI
InChI=1S/C17H16ClF3O8S/c1-30(27,28)11-3-2-7(13(18)8(11)5-29-6-17(19,20)21)14(24)12-15(25)9(22)4-10(23)16(12)26/h2-3,9-10,12,22-23H,4-6H2,1H3
InChIKey
KGPIRVWYAUCFAI-UHFFFAOYSA-N
Compound name
2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-4,6-dihydroxycyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

472.02066 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.02794 191.0
[M+Na]+ 495.00988 198.8
[M-H]- 471.01338 191.5
[M+NH4]+ 490.05448 199.2
[M+K]+ 510.98382 194.1
[M+H-H2O]+ 455.01792 183.8
[M+HCOO]- 517.01886 192.8
[M+CH3COO]- 531.03451 226.1
[M+Na-2H]- 492.99533 188.6
[M]+ 472.02011 193.7
[M]- 472.02121 193.7
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