CID 46916274

Chembl1233735

Structural Information

Molecular Formula
C13H13ClN4O3S2
SMILES
CSC1=NC(=C(C(=N1)Cl)C=O)NCC2=CC=C(C=C2)S(=O)(=O)N
InChI
InChI=1S/C13H13ClN4O3S2/c1-22-13-17-11(14)10(7-19)12(18-13)16-6-8-2-4-9(5-3-8)23(15,20)21/h2-5,7H,6H2,1H3,(H2,15,20,21)(H,16,17,18)
InChIKey
NPWLBLGDDVPXFE-UHFFFAOYSA-N
Compound name
4-[[(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

372.01175 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.01903 182.4
[M+Na]+ 395.00097 194.1
[M+NH4]+ 390.04557 188.1
[M+K]+ 410.97491 184.7
[M-H]- 371.00447 184.7
[M+Na-2H]- 392.98642 187.9
[M]+ 372.01120 185.7
[M]- 372.01230 185.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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