CID 10297065

1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfinyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione

Structural Information

Molecular Formula
C18H14F3N3O5S
SMILES
CC1=C(C=CC(=C1)N2C(=O)NC(=O)N(C2=O)C)OC3=CC=C(C=C3)S(=O)C(F)(F)F
InChI
InChI=1S/C18H14F3N3O5S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)29-12-4-6-13(7-5-12)30(28)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)
InChIKey
QWKYIPKCLAUFCM-UHFFFAOYSA-N
Compound name
1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfinyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

441.06064 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.06792 197.1
[M+Na]+ 464.04986 209.1
[M-H]- 440.05336 199.4
[M+NH4]+ 459.09446 202.2
[M+K]+ 480.02380 201.7
[M+H-H2O]+ 424.05790 184.6
[M+HCOO]- 486.05884 206.4
[M+CH3COO]- 500.07449 224.4
[M+Na-2H]- 462.03531 196.0
[M]+ 441.06009 199.2
[M]- 441.06119 199.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe