CID 44580885

Chembl495527

Structural Information

Molecular Formula
C13H14FN3S
SMILES
CC1=C(N=C(N=C1N)SC)C(C2=CC=CC=C2)F
InChI
InChI=1S/C13H14FN3S/c1-8-11(16-13(18-2)17-12(8)15)10(14)9-6-4-3-5-7-9/h3-7,10H,1-2H3,(H2,15,16,17)
InChIKey
CESIFOIARSEALL-UHFFFAOYSA-N
Compound name
6-[fluoro(phenyl)methyl]-5-methyl-2-methylsulfanylpyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

263.08923 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.09651 156.8
[M+Na]+ 286.07845 166.0
[M-H]- 262.08195 159.6
[M+NH4]+ 281.12305 171.2
[M+K]+ 302.05239 160.3
[M+H-H2O]+ 246.08649 147.6
[M+HCOO]- 308.08743 172.0
[M+CH3COO]- 322.10308 199.2
[M+Na-2H]- 284.06390 158.1
[M]+ 263.08868 156.6
[M]- 263.08978 156.6
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.