PubChemLite - Mesosulfuron-methyl (C17H21N5O9S2)

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)OC)OC

InChI

InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24)

InChIKey

NIFKBBMCXCMCAO-UHFFFAOYSA-N

Compound name

methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate

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]+	504.08534	208.9
[M+Na]+	526.06728	212.5
[M-H]-	502.07078	211.9
[M+NH4]+	521.11188	211.4
[M+K]+	542.04122	209.5
[M+H-H2O]+	486.07532	199.2
[M+HCOO]-	548.07626	219.0
[M+CH3COO]-	562.09191	240.3
[M+Na-2H]-	524.05273	214.4
[M]+	503.07751	216.8
[M]-	503.07861	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.08534

208.9

[M+Na]+

526.06728

212.5

[M-H]-

502.07078

211.9

[M+NH4]+

521.11188

211.4

[M+K]+

542.04122

209.5

[M+H-H2O]+

486.07532

199.2

[M+HCOO]-

548.07626

219.0

[M+CH3COO]-

562.09191

240.3

[M+Na-2H]-

524.05273

214.4

[M]+

503.07751

216.8

[M]-

503.07861

216.8

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

Mesosulfuron-methyl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe