CID 11205154

Tefuryltrione

Structural Information

Molecular Formula
C20H23ClO7S
SMILES
CS(=O)(=O)C1=C(C(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl)COCC3CCCO3
InChI
InChI=1S/C20H23ClO7S/c1-29(25,26)17-8-7-13(20(24)18-15(22)5-2-6-16(18)23)19(21)14(17)11-27-10-12-4-3-9-28-12/h7-8,12,18H,2-6,9-11H2,1H3
InChIKey
UFAPVJDEYHLLBG-UHFFFAOYSA-N
Compound name
2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

14802
Patents

442.0853 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.09258 199.2
[M+Na]+ 465.07452 205.0
[M-H]- 441.07802 209.3
[M+NH4]+ 460.11912 210.0
[M+K]+ 481.04846 201.9
[M+H-H2O]+ 425.08256 193.8
[M+HCOO]- 487.08350 206.2
[M+CH3COO]- 501.09915 223.5
[M+Na-2H]- 463.05997 195.6
[M]+ 442.08475 204.4
[M]- 442.08585 204.4
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