CID 175967

Mesotrione

Structural Information

Molecular Formula
C14H13NO7S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-]
InChI
InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
InChIKey
KPUREKXXPHOJQT-UHFFFAOYSA-N
Compound name
2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

174
References

32550
Patents

339.04126 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.04854 169.8
[M+Na]+ 362.03048 175.1
[M-H]- 338.03398 176.2
[M+NH4]+ 357.07508 182.1
[M+K]+ 378.00442 168.2
[M+H-H2O]+ 322.03852 167.4
[M+HCOO]- 384.03946 184.8
[M+CH3COO]- 398.05511 200.0
[M+Na-2H]- 360.01593 172.7
[M]+ 339.04071 169.0
[M]- 339.04181 169.0
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.