CID 135402767

Thio-dabo 5n

Structural Information

Molecular Formula
C16H19FN2OS
SMILES
CCC(C)SC1=NC(=C(C(=O)N1)C)CC2=CC(=CC=C2)F
InChI
InChI=1S/C16H19FN2OS/c1-4-10(2)21-16-18-14(11(3)15(20)19-16)9-12-6-5-7-13(17)8-12/h5-8,10H,4,9H2,1-3H3,(H,18,19,20)
InChIKey
RDRHRJZGUURUSE-UHFFFAOYSA-N
Compound name
2-butan-2-ylsulfanyl-4-[(3-fluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.1202 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.12748 168.4
[M+Na]+ 329.10942 177.7
[M-H]- 305.11292 170.3
[M+NH4]+ 324.15402 181.2
[M+K]+ 345.08336 170.9
[M+H-H2O]+ 289.11746 159.3
[M+HCOO]- 351.11840 181.2
[M+CH3COO]- 365.13405 203.9
[M+Na-2H]- 327.09487 167.5
[M]+ 306.11965 170.2
[M]- 306.12075 170.2
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.