PubChemLite - Flucetosulfuron (C18H22FN5O8S)

Structural Information

Molecular Formula

SMILES

CC(C(C1=C(C=CC=N1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC)OC(=O)COC)F

InChI

InChI=1S/C18H22FN5O8S/c1-10(19)16(32-14(25)9-29-2)15-11(6-5-7-20-15)33(27,28)24-18(26)23-17-21-12(30-3)8-13(22-17)31-4/h5-8,10,16H,9H2,1-4H3,(H2,21,22,23,24,26)

InChIKey

FICWGWVVIRLNRB-UHFFFAOYSA-N

Compound name

[1-[3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]pyridin-2-yl]-2-fluoropropyl] 2-methoxyacetate

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]+	488.12458	204.6
[M+Na]+	510.10652	208.3
[M-H]-	486.11002	206.0
[M+NH4]+	505.15112	206.7
[M+K]+	526.08046	207.4
[M+H-H2O]+	470.11456	193.3
[M+HCOO]-	532.11550	216.1
[M+CH3COO]-	546.13115	238.2
[M+Na-2H]-	508.09197	205.9
[M]+	487.11675	212.2
[M]-	487.11785	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.12458

204.6

[M+Na]+

510.10652

208.3

[M-H]-

486.11002

206.0

[M+NH4]+

505.15112

206.7

[M+K]+

526.08046

207.4

[M+H-H2O]+

470.11456

193.3

[M+HCOO]-

532.11550

216.1

[M+CH3COO]-

546.13115

238.2

[M+Na-2H]-

508.09197

205.9

[M]+

487.11675

212.2

[M]-

487.11785

212.2

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

Flucetosulfuron

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe