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

32886
Patents

339.04126 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.048536 169.8
[M+Na]+ 362.030478 175.1
[M-H]- 338.033984 176.2
[M+NH4]+ 357.075083 182.1
[M+K]+ 378.004418 168.2
[M+H-H2O]+ 322.038520 167.4
[M+HCOO]- 384.039461 184.8
[M+CH3COO]- 398.055111 200.0
[M+Na-2H]- 360.015926 172.7
[M]+ 339.04071142 169.0
[M]- 339.04180858 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

literature stripe

Patent stripe

patents stripe