CID 44580909

Chembl495577

Structural Information

Molecular Formula
C14H15N3OS
SMILES
CC1=C(N=C(N=C1N)SC)C(=O)CC2=CC=CC=C2
InChI
InChI=1S/C14H15N3OS/c1-9-12(16-14(19-2)17-13(9)15)11(18)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H2,15,16,17)
InChIKey
KLRXRGSNJYRDHH-UHFFFAOYSA-N
Compound name
1-(6-amino-5-methyl-2-methylsulfanylpyrimidin-4-yl)-2-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

273.0936 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.10088 161.7
[M+Na]+ 296.08282 170.5
[M-H]- 272.08632 165.8
[M+NH4]+ 291.12742 175.5
[M+K]+ 312.05676 165.0
[M+H-H2O]+ 256.09086 153.1
[M+HCOO]- 318.09180 178.1
[M+CH3COO]- 332.10745 200.8
[M+Na-2H]- 294.06827 163.1
[M]+ 273.09305 163.5
[M]- 273.09415 163.5
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

No patent data available for this compound.