CID 136679661

Pyroxsulam tp2

Structural Information

Molecular Formula

C₁₃H₁₁F₃N₆O₅S

SMILES

COC1=CC(=O)NC2=NC(=NN12)NS(=O)(=O)C3=C(C=CN=C3OC)C(F)(F)F

InChI

InChI=1S/C13H11F3N6O5S/c1-26-8-5-7(23)18-12-19-11(20-22(8)12)21-28(24,25)9-6(13(14,15)16)3-4-17-10(9)27-2/h3-5H,1-2H3,(H2,18,19,20,21,23)

InChIKey

LKRLPTYSSSFJQB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 420.0464 Da
Monoisotopic Mass: 0.6
XlogP (predicted)

Profile

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]+	421.053676	191.4
[M+Na]+	443.035618	204.2
[M-H]-	419.039124	190.0
[M+NH4]+	438.080223	197.6
[M+K]+	459.009558	198.1
[M+H-H2O]+	403.043660	180.9
[M+HCOO]-	465.044601	200.9
[M+CH3COO]-	479.060251	219.4
[M+Na-2H]-	441.021066	196.2
[M]+	420.04585142	195.7
[M]-	420.04694858	195.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.