PubChemLite - Mesosulfuron (C16H19N5O9S2)

Structural Information

Molecular Formula

SMILES

COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)CNS(=O)(=O)C)C(=O)O)OC

InChI

InChI=1S/C16H19N5O9S2/c1-29-12-7-13(30-2)19-15(18-12)20-16(24)21-32(27,28)11-6-9(8-17-31(3,25)26)4-5-10(11)14(22)23/h4-7,17H,8H2,1-3H3,(H,22,23)(H2,18,19,20,21,24)

InChIKey

MAYMYMXYWIVVOK-UHFFFAOYSA-N

Compound name

2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid

Related CIDs

2D Structure

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]+	490.06968	204.0
[M+Na]+	512.05162	207.5
[M-H]-	488.05512	205.8
[M+NH4]+	507.09622	206.2
[M+K]+	528.02556	203.9
[M+H-H2O]+	472.05966	194.7
[M+HCOO]-	534.06060	212.9
[M+CH3COO]-	548.07625	236.3
[M+Na-2H]-	510.03707	209.6
[M]+	489.06185	209.9
[M]-	489.06295	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.06968

204.0

[M+Na]+

512.05162

207.5

[M-H]-

488.05512

205.8

[M+NH4]+

507.09622

206.2

[M+K]+

528.02556

203.9

[M+H-H2O]+

472.05966

194.7

[M+HCOO]-

534.06060

212.9

[M+CH3COO]-

548.07625

236.3

[M+Na-2H]-

510.03707

209.6

[M]+

489.06185

209.9

[M]-

489.06295

209.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Mesosulfuron

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe