CID 132910

Flupyrsulfuron

Structural Information

Molecular Formula
C14H12F3N5O7S
SMILES
COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC(=N2)C(F)(F)F)C(=O)O)OC
InChI
InChI=1S/C14H12F3N5O7S/c1-28-8-5-9(29-2)20-12(19-8)21-13(25)22-30(26,27)10-6(11(23)24)3-4-7(18-10)14(15,16)17/h3-5H,1-2H3,(H,23,24)(H2,19,20,21,22,25)
InChIKey
HCNBYBFTNHEQQJ-UHFFFAOYSA-N
Compound name
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

14984
Patents

451.04095 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.04823 193.1
[M+Na]+ 474.03017 200.3
[M-H]- 450.03367 191.6
[M+NH4]+ 469.07477 196.5
[M+K]+ 490.00411 196.9
[M+H-H2O]+ 434.03821 181.5
[M+HCOO]- 496.03915 202.4
[M+CH3COO]- 510.05480 227.7
[M+Na-2H]- 472.01562 196.7
[M]+ 451.04040 194.9
[M]- 451.04150 194.9
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