PubChemLite - Flupyrsulfuron-methyl (C15H14F3N5O7S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC(=N2)C(F)(F)F)C(=O)OC)OC

InChI

InChI=1S/C15H14F3N5O7S/c1-28-9-6-10(29-2)21-13(20-9)22-14(25)23-31(26,27)11-7(12(24)30-3)4-5-8(19-11)15(16,17)18/h4-6H,1-3H3,(H2,20,21,22,23,25)

InChIKey

DTVOKYWXACGVGO-UHFFFAOYSA-N

Compound name

methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-6-(trifluoromethyl)pyridine-3-carboxylate

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]+	466.06388	197.9
[M+Na]+	488.04582	205.3
[M-H]-	464.04932	197.7
[M+NH4]+	483.09042	201.6
[M+K]+	504.01976	202.4
[M+H-H2O]+	448.05386	185.9
[M+HCOO]-	510.05480	208.4
[M+CH3COO]-	524.07045	231.9
[M+Na-2H]-	486.03127	201.4
[M]+	465.05605	201.8
[M]-	465.05715	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.06388

197.9

[M+Na]+

488.04582

205.3

[M-H]-

464.04932

197.7

[M+NH4]+

483.09042

201.6

[M+K]+

504.01976

202.4

[M+H-H2O]+

448.05386

185.9

[M+HCOO]-

510.05480

208.4

[M+CH3COO]-

524.07045

231.9

[M+Na-2H]-

486.03127

201.4

[M]+

465.05605

201.8

[M]-

465.05715

201.8

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

Flupyrsulfuron-methyl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe