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
4
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 179.5
[M+Na]+ 390.04787 187.0
[M-H]- 366.05137 181.8
[M+NH4]+ 385.09247 186.4
[M+K]+ 406.02181 182.9
[M+H-H2O]+ 350.05591 170.4
[M+HCOO]- 412.05685 194.0
[M+CH3COO]- 426.07250 212.1
[M+Na-2H]- 388.03332 183.8
[M]+ 367.05810 182.4
[M]- 367.05920 182.4
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