CID 11657899

Tritosulfuron

Structural Information

Molecular Formula
C13H9F6N5O4S
SMILES
COC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25)
InChIKey
KVEQCVKVIFQSGC-UHFFFAOYSA-N
Compound name
1-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

4
References

20448
Patents

445.02795 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.035226 191.0
[M+Na]+ 468.017168 200.0
[M-H]- 444.020674 187.0
[M+NH4]+ 463.061773 195.7
[M+K]+ 483.991108 194.5
[M+H-H2O]+ 428.025210 177.1
[M+HCOO]- 490.026151 197.7
[M+CH3COO]- 504.041801 226.3
[M+Na-2H]- 466.002616 195.4
[M]+ 445.02740142 186.8
[M]- 445.02849858 186.8
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

patents stripe