CID 68591

Toltrazuril

Structural Information

Molecular Formula
C18H14F3N3O4S
SMILES
CC1=C(C=CC(=C1)N2C(=O)NC(=O)N(C2=O)C)OC3=CC=C(C=C3)SC(F)(F)F
InChI
InChI=1S/C18H14F3N3O4S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)28-12-4-6-13(7-5-12)29-18(19,20)21/h3-9H,1-2H3,(H,22,25,26)
InChIKey
OCINXEZVIIVXFU-UHFFFAOYSA-N
Compound name
1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

218
References

2546
Patents

425.0657 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.07298 198.6
[M+Na]+ 448.05492 210.4
[M+NH4]+ 443.09952 200.8
[M+K]+ 464.02886 203.4
[M-H]- 424.05842 196.7
[M+Na-2H]- 446.04037 203.2
[M]+ 425.06515 199.9
[M]- 425.06625 199.9
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