CID 139597721

Dtxsid501028741

Structural Information

Molecular Formula
C14H15F3N6O3S
SMILES
CC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F)N
InChI
InChI=1S/C14H15F3N6O3S/c1-8-19-11(18)21-12(20-8)22-13(24)23-27(25,26)10-5-3-2-4-9(10)6-7-14(15,16)17/h2-5H,6-7H2,1H3,(H4,18,19,20,21,22,23,24)
InChIKey
WRYWRIIVQBZZMZ-UHFFFAOYSA-N
Compound name
1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

404.08783 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.095106 187.8
[M+Na]+ 427.077048 195.5
[M-H]- 403.080554 186.8
[M+NH4]+ 422.121653 193.8
[M+K]+ 443.050988 189.4
[M+H-H2O]+ 387.085090 175.9
[M+HCOO]- 449.086031 199.2
[M+CH3COO]- 463.101681 224.0
[M+Na-2H]- 425.062496 191.6
[M]+ 404.08728142 185.2
[M]- 404.08837858 185.2
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

No patent data available for this compound.