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

27985
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

literature stripe

Patent stripe

patents stripe