CID 44580910

Chembl523400

Structural Information

Molecular Formula
C15H17N3OS
SMILES
CC1=C(N=C(N=C1N)SC)C(=O)CCC2=CC=CC=C2
InChI
InChI=1S/C15H17N3OS/c1-10-13(17-15(20-2)18-14(10)16)12(19)9-8-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H2,16,17,18)
InChIKey
GTPRBEBOBFGIIV-UHFFFAOYSA-N
Compound name
1-(6-amino-5-methyl-2-methylsulfanylpyrimidin-4-yl)-3-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

287.10922 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.11650 166.0
[M+Na]+ 310.09844 174.4
[M-H]- 286.10194 169.9
[M+NH4]+ 305.14304 179.3
[M+K]+ 326.07238 168.6
[M+H-H2O]+ 270.10648 157.2
[M+HCOO]- 332.10742 182.0
[M+CH3COO]- 346.12307 203.8
[M+Na-2H]- 308.08389 166.9
[M]+ 287.10867 168.2
[M]- 287.10977 168.2
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

No patent data available for this compound.