CID 11556910

Pyroxasulfone

Structural Information

Molecular Formula
C12H14F5N3O4S
SMILES
CC1(CC(=NO1)S(=O)(=O)CC2=C(N(N=C2C(F)(F)F)C)OC(F)F)C
InChI
InChI=1S/C12H14F5N3O4S/c1-11(2)4-7(19-24-11)25(21,22)5-6-8(12(15,16)17)18-20(3)9(6)23-10(13)14/h10H,4-5H2,1-3H3
InChIKey
CASLETQIYIQFTQ-UHFFFAOYSA-N
Compound name
3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

22
References

16264
Patents

391.06253 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.06981 175.2
[M+Na]+ 414.05175 186.8
[M-H]- 390.05525 174.2
[M+NH4]+ 409.09635 188.1
[M+K]+ 430.02569 185.1
[M+H-H2O]+ 374.05979 166.6
[M+HCOO]- 436.06073 182.8
[M+CH3COO]- 450.07638 213.2
[M+Na-2H]- 412.03720 174.2
[M]+ 391.06198 177.2
[M]- 391.06308 177.2
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