CID 86416

Triflusulfuron

Structural Information

Molecular Formula
C16H17F3N6O6S
SMILES
CC1=C(C(=CC=C1)C(=O)O)S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OCC(F)(F)F)N(C)C
InChI
InChI=1S/C16H17F3N6O6S/c1-8-5-4-6-9(11(26)27)10(8)32(29,30)24-14(28)21-12-20-13(25(2)3)23-15(22-12)31-7-16(17,18)19/h4-6H,7H2,1-3H3,(H,26,27)(H2,20,21,22,23,24,28)
InChIKey
AKTQJCBOGPBERP-UHFFFAOYSA-N
Compound name
2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

21651
Patents

478.08823 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.09551 201.5
[M+Na]+ 501.07745 207.5
[M-H]- 477.08095 201.2
[M+NH4]+ 496.12205 204.3
[M+K]+ 517.05139 204.5
[M+H-H2O]+ 461.08549 189.5
[M+HCOO]- 523.08643 211.6
[M+CH3COO]- 537.10208 239.5
[M+Na-2H]- 499.06290 204.4
[M]+ 478.08768 203.2
[M]- 478.08878 203.2
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.