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]+ 436.08971 194.7
[M+Na]+ 458.07165 202.4
[M-H]- 434.07515 193.0
[M+NH4]+ 453.11625 199.3
[M+K]+ 474.04559 197.2
[M+H-H2O]+ 418.07969 183.0
[M+HCOO]- 480.08063 204.2
[M+CH3COO]- 494.09628 225.7
[M+Na-2H]- 456.05710 197.8
[M]+ 435.08188 195.4
[M]- 435.08298 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.