CID 9955886

Trifloxysulfuron

Structural Information

Molecular Formula
C14H14F3N5O6S
SMILES
COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)OCC(F)(F)F)OC
InChI
InChI=1S/C14H14F3N5O6S/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-29(24,25)11-8(4-3-5-18-11)28-7-14(15,16)17/h3-6H,7H2,1-2H3,(H2,19,20,21,22,23)
InChIKey
AIMMSOZBPYFASU-UHFFFAOYSA-N
Compound name
1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(2,2,2-trifluoroethoxy)pyridin-2-yl]sulfonylurea
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

4
References

21998
Patents

437.06168 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.06896 192.1
[M+Na]+ 460.05090 199.5
[M-H]- 436.05440 191.5
[M+NH4]+ 455.09550 196.9
[M+K]+ 476.02484 195.9
[M+H-H2O]+ 420.05894 179.8
[M+HCOO]- 482.05988 203.6
[M+CH3COO]- 496.07553 225.8
[M+Na-2H]- 458.03635 197.1
[M]+ 437.06113 195.2
[M]- 437.06223 195.2
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

patents stripe