CID 84098

Isoxaflutole

Structural Information

Molecular Formula
C15H12F3NO4S
SMILES
CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C2=C(ON=C2)C3CC3
InChI
InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3
InChIKey
OYIKARCXOQLFHF-UHFFFAOYSA-N
Compound name
(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

51
References

30022
Patents

359.0439 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.05118 168.1
[M+Na]+ 382.03312 179.3
[M-H]- 358.03662 174.9
[M+NH4]+ 377.07772 176.0
[M+K]+ 398.00706 175.2
[M+H-H2O]+ 342.04116 159.3
[M+HCOO]- 404.04210 180.5
[M+CH3COO]- 418.05775 210.4
[M+Na-2H]- 380.01857 169.4
[M]+ 359.04335 172.6
[M]- 359.04445 172.6
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.