CID 86304

Ethametsulfuron

Structural Information

Molecular Formula

C₁₄H₁₆N₆O₆S

SMILES

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

InChI

InChI=1S/C14H16N6O6S/c1-3-26-14-18-11(15-2)16-12(19-14)17-13(23)20-27(24,25)9-7-5-4-6-8(9)10(21)22/h4-7H,3H2,1-2H3,(H,21,22)(H3,15,16,17,18,19,20,23)

InChIKey

IRLGCAJYYKDTCG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13564
Patents: 396.0852 Da
Monoisotopic Mass: 1.5
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]+	397.092476	185.8
[M+Na]+	419.074418	191.4
[M-H]-	395.077924	187.8
[M+NH4]+	414.119023	191.1
[M+K]+	435.048358	187.8
[M+H-H2O]+	379.082460	176.0
[M+HCOO]-	441.083401	200.7
[M+CH3COO]-	455.099051	221.9
[M+Na-2H]-	417.059866	190.7
[M]+	396.08465142	189.0
[M]-	396.08574858	189.0

Literature stripe

literature stripe

Patent stripe

patents stripe