CID 90169437

Fluoxapiprolin

Structural Information

Molecular Formula
C25H24ClF4N5O5S2
SMILES
CS(=O)(=O)OC1=C(C(=CC=C1)Cl)C2CC(=NO2)C3=CSC(=N3)C4CCN(CC4)C(=O)CN5C(=CC(=N5)C(F)F)C(F)F
InChI
InChI=1S/C25H24ClF4N5O5S2/c1-42(37,38)40-19-4-2-3-14(26)22(19)20-10-15(33-39-20)17-12-41-25(31-17)13-5-7-34(8-6-13)21(36)11-35-18(24(29)30)9-16(32-35)23(27)28/h2-4,9,12-13,20,23-24H,5-8,10-11H2,1H3
InChIKey
ZEXXEODAXHSRDJ-UHFFFAOYSA-N
Compound name
[2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3433
Patents

649.08435 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.09163 233.5
[M+Na]+ 672.07357 242.3
[M-H]- 648.07707 241.5
[M+NH4]+ 667.11817 234.1
[M+K]+ 688.04751 237.7
[M+H-H2O]+ 632.08161 224.8
[M+HCOO]- 694.08255 229.4
[M+CH3COO]- 708.09820 238.6
[M+Na-2H]- 670.05902 221.9
[M]+ 649.08380 238.6
[M]- 649.08490 238.6
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