CID 5312145

Ro 04-6790

Structural Information

Molecular Formula
C12H16N6O2S
SMILES
CNC1=CC(=NC(=N1)NC)NS(=O)(=O)C2=CC=C(C=C2)N
InChI
InChI=1S/C12H16N6O2S/c1-14-10-7-11(17-12(15-2)16-10)18-21(19,20)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H3,14,15,16,17,18)
InChIKey
JELFWSXQTXRMAJ-UHFFFAOYSA-N
Compound name
4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

41
References

183
Patents

308.10553 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.11281 166.6
[M+Na]+ 331.09475 176.1
[M+NH4]+ 326.13935 171.9
[M+K]+ 347.06869 170.2
[M-H]- 307.09825 169.9
[M+Na-2H]- 329.08020 173.7
[M]+ 308.10498 168.9
[M]- 308.10608 168.9
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