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

20316
Patents

445.02795 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.03523 191.0
[M+Na]+ 468.01717 200.0
[M-H]- 444.02067 187.0
[M+NH4]+ 463.06177 195.7
[M+K]+ 483.99111 194.5
[M+H-H2O]+ 428.02521 177.1
[M+HCOO]- 490.02615 197.7
[M+CH3COO]- 504.04180 226.3
[M+Na-2H]- 466.00262 195.4
[M]+ 445.02740 186.8
[M]- 445.02850 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.