CID 91760

Sulcotrione

Structural Information

Molecular Formula
C14H13ClO5S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl
InChI
InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
InChIKey
PQTBTIFWAXVEPB-UHFFFAOYSA-N
Compound name
2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

59
References

28903
Patents

328.0172 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.02448 166.1
[M+Na]+ 351.00642 174.6
[M-H]- 327.00992 173.2
[M+NH4]+ 346.05102 181.4
[M+K]+ 366.98036 170.0
[M+H-H2O]+ 311.01446 160.9
[M+HCOO]- 373.01540 176.0
[M+CH3COO]- 387.03105 203.0
[M+Na-2H]- 348.99187 166.1
[M]+ 328.01665 169.6
[M]- 328.01775 169.6
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.