CID 91756

Ethametsulfuron-methyl

Structural Information

Molecular Formula

C₁₅H₁₈N₆O₆S

SMILES

CCOC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)NC

InChI

InChI=1S/C15H18N6O6S/c1-4-27-15-19-12(16-2)17-13(20-15)18-14(23)21-28(24,25)10-8-6-5-7-9(10)11(22)26-3/h5-8H,4H2,1-3H3,(H3,16,17,18,19,20,21,23)

InChIKey

ZINJLDJMHCUBIP-UHFFFAOYSA-N

Compound name

methyl 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 11
References: 27703
Patents: 410.10086 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	411.108136	190.6
[M+Na]+	433.090078	196.2
[M-H]-	409.093584	193.8
[M+NH4]+	428.134683	196.1
[M+K]+	449.064018	193.3
[M+H-H2O]+	393.098120	180.3
[M+HCOO]-	455.099061	206.7
[M+CH3COO]-	469.114711	226.1
[M+Na-2H]-	431.075526	195.4
[M]+	410.10031142	195.8
[M]-	410.10140858	195.8

Literature stripe

literature stripe

Patent stripe

patents stripe