Penoxsulam (C16H14F5N5O5S)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(N2C1=NC(=N2)NS(=O)(=O)C3=C(C=CC=C3OCC(F)F)C(F)(F)F)OC

InChI

InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)

InChIKey

SYJGKVOENHZYMQ-UHFFFAOYSA-N

Compound name

2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide

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]+	484.07085	202.8
[M+Na]+	506.05279	214.0
[M-H]-	482.05629	200.7
[M+NH4]+	501.09739	208.2
[M+K]+	522.02673	208.8
[M+H-H2O]+	466.06083	190.0
[M+HCOO]-	528.06177	210.8
[M+CH3COO]-	542.07742	233.9
[M+Na-2H]-	504.03824	205.0
[M]+	483.06302	207.4
[M]-	483.06412	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.07085

202.8

[M+Na]+

506.05279

214.0

[M-H]-

482.05629

200.7

[M+NH4]+

501.09739

208.2

[M+K]+

522.02673

208.8

[M+H-H2O]+

466.06083

190.0

[M+HCOO]-

528.06177

210.8

[M+CH3COO]-

542.07742

233.9

[M+Na-2H]-

504.03824

205.0

[M]+

483.06302

207.4

[M]-

483.06412

207.4

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

Penoxsulam

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe