CID 16756108

(6-amino-5-methyl-2-methylsulfanyl-pyrimidin-4-yl)-(4-fluorophenyl)methanone

Structural Information

Molecular Formula
C13H12FN3OS
SMILES
CC1=C(N=C(N=C1N)SC)C(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C13H12FN3OS/c1-7-10(16-13(19-2)17-12(7)15)11(18)8-3-5-9(14)6-4-8/h3-6H,1-2H3,(H2,15,16,17)
InChIKey
TWGPQVKUUUJZQL-UHFFFAOYSA-N
Compound name
(6-amino-5-methyl-2-methylsulfanylpyrimidin-4-yl)-(4-fluorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.0685 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.07578 159.9
[M+Na]+ 300.05772 170.1
[M-H]- 276.06122 163.1
[M+NH4]+ 295.10232 173.8
[M+K]+ 316.03166 164.3
[M+H-H2O]+ 260.06576 150.7
[M+HCOO]- 322.06670 175.5
[M+CH3COO]- 336.08235 201.7
[M+Na-2H]- 298.04317 160.5
[M]+ 277.06795 160.8
[M]- 277.06905 160.8
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.