CID 139596181

Dtxsid501028739

Structural Information

Molecular Formula
C15H16F3N5O5S
SMILES
CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)O)CCC(F)(F)F
InChI
InChI=1S/C15H16F3N5O5S/c1-8-19-12(22-14(20-8)28-2)21-13(25)23-29(26,27)11-7-10(24)4-3-9(11)5-6-15(16,17)18/h3-4,7,24H,5-6H2,1-2H3,(H2,19,20,21,22,23,25)
InChIKey
NAVKZACEHLXMAP-UHFFFAOYSA-N
Compound name
1-[5-hydroxy-2-(3,3,3-trifluoropropyl)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

435.08243 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.089706 194.7
[M+Na]+ 458.071648 202.4
[M-H]- 434.075154 193.0
[M+NH4]+ 453.116253 199.3
[M+K]+ 474.045588 197.2
[M+H-H2O]+ 418.079690 183.0
[M+HCOO]- 480.080631 204.2
[M+CH3COO]- 494.096281 225.7
[M+Na-2H]- 456.057096 197.8
[M]+ 435.08188142 195.4
[M]- 435.08297858 195.4
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.