CID 44580907

Chembl452948

Structural Information

Molecular Formula
C13H13N3O3S
SMILES
CC1=C(N=C(N=C1N)S(=O)(=O)C)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H13N3O3S/c1-8-10(11(17)9-6-4-3-5-7-9)15-13(16-12(8)14)20(2,18)19/h3-7H,1-2H3,(H2,14,15,16)
InChIKey
KTKLAJUVKKJULP-UHFFFAOYSA-N
Compound name
(6-amino-5-methyl-2-methylsulfonylpyrimidin-4-yl)-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

291.06775 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.07503 164.5
[M+Na]+ 314.05697 174.1
[M-H]- 290.06047 169.0
[M+NH4]+ 309.10157 177.3
[M+K]+ 330.03091 169.3
[M+H-H2O]+ 274.06501 156.3
[M+HCOO]- 336.06595 180.3
[M+CH3COO]- 350.08160 201.1
[M+Na-2H]- 312.04242 167.4
[M]+ 291.06720 166.8
[M]- 291.06830 166.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.