CID 170454858

Sulfadimethoxine_met013

Structural Information

Molecular Formula

C₁₂H₁₄N₄O₅S

SMILES

COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC(=C(C=C2)N)O)OC

InChI

InChI=1S/C12H14N4O5S/c1-20-11-6-10(14-12(15-11)21-2)16-22(18,19)7-3-4-8(13)9(17)5-7/h3-6,17H,13H2,1-2H3,(H,14,15,16)

InChIKey

JAIDVTGVKPOASW-UHFFFAOYSA-N

Compound name

4-amino-N-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxybenzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 326.06848 Da
Monoisotopic Mass: 1.3
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]+	327.075756	170.6
[M+Na]+	349.057698	179.3
[M-H]-	325.061204	173.9
[M+NH4]+	344.102303	180.9
[M+K]+	365.031638	175.2
[M+H-H2O]+	309.065740	161.9
[M+HCOO]-	371.066681	187.3
[M+CH3COO]-	385.082331	207.0
[M+Na-2H]-	347.043146	175.1
[M]+	326.06793142	174.3
[M]-	326.06902858	174.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.