PubChemLite - Triflusulfuron (C16H17F3N6O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H17F3N6O6S/c1-8-5-4-6-9(11(26)27)10(8)32(29,30)24-14(28)21-12-20-13(25(2)3)23-15(22-12)31-7-16(17,18)19/h4-6H,7H2,1-3H3,(H,26,27)(H2,20,21,22,23,24,28)

InChIKey

AKTQJCBOGPBERP-UHFFFAOYSA-N

Compound name

2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoic 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]+	479.09551	201.5
[M+Na]+	501.07745	207.5
[M-H]-	477.08095	201.2
[M+NH4]+	496.12205	204.3
[M+K]+	517.05139	204.5
[M+H-H2O]+	461.08549	189.5
[M+HCOO]-	523.08643	211.6
[M+CH3COO]-	537.10208	239.5
[M+Na-2H]-	499.06290	204.4
[M]+	478.08768	203.2
[M]-	478.08878	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.09551

201.5

[M+Na]+

501.07745

207.5

[M-H]-

477.08095

201.2

[M+NH4]+

496.12205

204.3

[M+K]+

517.05139

204.5

[M+H-H2O]+

461.08549

189.5

[M+HCOO]-

523.08643

211.6

[M+CH3COO]-

537.10208

239.5

[M+Na-2H]-

499.06290

204.4

[M]+

478.08768

203.2

[M]-

478.08878

203.2

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

Triflusulfuron

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe