Pyroxsulam tp1 (C13H10ClF3N6O5S)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=O)N2C(=N1)N=C(N2)NS(=O)(=O)C3=C(C=CN=C3OC)C(F)(F)F)Cl

InChI

InChI=1S/C13H10ClF3N6O5S/c1-27-8-6(14)10(24)23-12(19-8)20-11(21-23)22-29(25,26)7-5(13(15,16)17)3-4-18-9(7)28-2/h3-4H,1-2H3,(H2,19,20,21,22)

InChIKey

BOYKHEVLDPWVTD-UHFFFAOYSA-N

Compound name

N-(6-chloro-5-methoxy-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methoxy-4-(trifluoromethyl)pyridine-3-sulfonamide

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]+	455.014696	195.4
[M+Na]+	476.996638	209.3
[M-H]-	453.000144	194.4
[M+NH4]+	472.041243	201.4
[M+K]+	492.970578	202.5
[M+H-H2O]+	437.004680	185.5
[M+HCOO]-	499.005621	200.3
[M+CH3COO]-	513.021271	224.2
[M+Na-2H]-	474.982086	199.4
[M]+	454.00687142	202.0
[M]-	454.00796858	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.014696

195.4

[M+Na]+

476.996638

209.3

[M-H]-

453.000144

194.4

[M+NH4]+

472.041243

201.4

[M+K]+

492.970578

202.5

[M+H-H2O]+

437.004680

185.5

[M+HCOO]-

499.005621

200.3

[M+CH3COO]-

513.021271

224.2

[M+Na-2H]-

474.982086

199.4

[M]+

454.00687142

202.0

[M]-

454.00796858

202.0

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

Pyroxsulam tp1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe