CID 135493580

Dtxsid801028740

Structural Information

Molecular Formula
C14H14F3N5O4S
SMILES
CC1=NC(=NC(=O)N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F
InChI
InChI=1S/C14H14F3N5O4S/c1-8-18-11(20-12(23)19-8)21-13(24)22-27(25,26)10-5-3-2-4-9(10)6-7-14(15,16)17/h2-5H,6-7H2,1H3,(H3,18,19,20,21,22,23,24)
InChIKey
IRTSSKZJZPPPHZ-UHFFFAOYSA-N
Compound name
1-(2-methyl-6-oxo-1H-1,3,5-triazin-4-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

405.07187 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.07915 182.2
[M+Na]+ 428.06109 188.0
[M+NH4]+ 423.10569 182.5
[M+K]+ 444.03503 184.9
[M-H]- 404.06459 177.1
[M+Na-2H]- 426.04654 184.9
[M]+ 405.07132 181.2
[M]- 405.07242 181.2
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.