CID 135402757

Thio-dabo 5d

Structural Information

Molecular Formula
C15H17FN2OS
SMILES
CCC(C)SC1=NC(=CC(=O)N1)CC2=CC=CC=C2F
InChI
InChI=1S/C15H17FN2OS/c1-3-10(2)20-15-17-12(9-14(19)18-15)8-11-6-4-5-7-13(11)16/h4-7,9-10H,3,8H2,1-2H3,(H,17,18,19)
InChIKey
PAUJDGXCVBEEBN-UHFFFAOYSA-N
Compound name
2-butan-2-ylsulfanyl-4-[(2-fluorophenyl)methyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

292.10455 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.11183 164.2
[M+Na]+ 315.09377 173.0
[M-H]- 291.09727 165.9
[M+NH4]+ 310.13837 177.2
[M+K]+ 331.06771 166.4
[M+H-H2O]+ 275.10181 155.0
[M+HCOO]- 337.10275 177.3
[M+CH3COO]- 351.11840 199.7
[M+Na-2H]- 313.07922 164.5
[M]+ 292.10400 165.2
[M]- 292.10510 165.2
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.