PubChemLite - Triflusulfuron-methyl (C17H19F3N6O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OCC(F)(F)F)N(C)C

InChI

InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)

InChIKey

IMEVJVISCHQJRM-UHFFFAOYSA-N

Compound name

methyl 2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoate

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]+	493.11116	198.9
[M+Na]+	515.09310	202.6
[M+NH4]+	510.13770	197.6
[M+K]+	531.06704	201.6
[M-H]-	491.09660	193.6
[M+Na-2H]-	513.07855	200.6
[M]+	492.10333	197.4
[M]-	492.10443	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.11116

198.9

[M+Na]+

515.09310

202.6

[M+NH4]+

510.13770

197.6

[M+K]+

531.06704

201.6

[M-H]-

491.09660

193.6

[M+Na-2H]-

513.07855

200.6

[M]+

492.10333

197.4

[M]-

492.10443

197.4

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

Triflusulfuron-methyl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe