CID 17134

Sulfadoxine

Structural Information

Molecular Formula
C12H14N4O4S
SMILES
COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N
InChI
InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
InChIKey
PJSFRIWCGOHTNF-UHFFFAOYSA-N
Compound name
4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

2850
References

16898
Patents

310.07358 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.08086 167.5
[M+Na]+ 333.06280 176.3
[M-H]- 309.06630 171.9
[M+NH4]+ 328.10740 179.1
[M+K]+ 349.03674 172.2
[M+H-H2O]+ 293.07084 158.6
[M+HCOO]- 355.07178 185.6
[M+CH3COO]- 369.08743 205.5
[M+Na-2H]- 331.04825 172.8
[M]+ 310.07303 171.2
[M]- 310.07413 171.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe