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: 30310
Patents: 359.0439 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	360.051176	168.1
[M+Na]+	382.033118	179.3
[M-H]-	358.036624	174.9
[M+NH4]+	377.077723	176.0
[M+K]+	398.007058	175.2
[M+H-H2O]+	342.041160	159.3
[M+HCOO]-	404.042101	180.5
[M+CH3COO]-	418.057751	210.4
[M+Na-2H]-	380.018566	169.4
[M]+	359.04335142	172.6
[M]-	359.04444858	172.6

Literature stripe

literature stripe

Patent stripe

patents stripe