CID 135402755

Thio-dabo 5b

Structural Information

Molecular Formula
C15H17ClN2OS
SMILES
CCC(C)SC1=NC(=CC(=O)N1)CC2=CC(=CC=C2)Cl
InChI
InChI=1S/C15H17ClN2OS/c1-3-10(2)20-15-17-13(9-14(19)18-15)8-11-5-4-6-12(16)7-11/h4-7,9-10H,3,8H2,1-2H3,(H,17,18,19)
InChIKey
OIUSDMNIGGBAMA-UHFFFAOYSA-N
Compound name
2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.075 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.08228 166.4
[M+Na]+ 331.06422 175.7
[M-H]- 307.06772 169.4
[M+NH4]+ 326.10882 179.7
[M+K]+ 347.03816 168.3
[M+H-H2O]+ 291.07226 158.9
[M+HCOO]- 353.07320 176.0
[M+CH3COO]- 367.08885 200.7
[M+Na-2H]- 329.04967 166.9
[M]+ 308.07445 170.4
[M]- 308.07555 170.4
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.