CID 136042690

Desmethyl metsulfuron-methyl

Structural Information

Molecular Formula
C13H13N5O6S
SMILES
CC1=NC(=NC(=O)N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC
InChI
InChI=1S/C13H13N5O6S/c1-7-14-11(16-12(20)15-7)17-13(21)18-25(22,23)9-6-4-3-5-8(9)10(19)24-2/h3-6H,1-2H3,(H3,14,15,16,17,18,20,21)
InChIKey
XCRRTPZSEWGCGA-UHFFFAOYSA-N
Compound name
methyl 2-[(2-methyl-6-oxo-1H-1,3,5-triazin-4-yl)carbamoylsulfamoyl]benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

7
Patents

367.05865 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.06593 177.7
[M+Na]+ 390.04787 186.5
[M+NH4]+ 385.09247 179.4
[M+K]+ 406.02181 183.5
[M-H]- 366.05137 176.3
[M+Na-2H]- 388.03332 182.0
[M]+ 367.05810 178.3
[M]- 367.05920 178.3
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