CID 135402771

Thio-dabo 5r

Structural Information

Molecular Formula
C12H10Cl2N2OS
SMILES
CSC1=NC(=CC(=O)N1)CC2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C12H10Cl2N2OS/c1-18-12-15-7(6-11(17)16-12)5-8-9(13)3-2-4-10(8)14/h2-4,6H,5H2,1H3,(H,15,16,17)
InChIKey
KHCQQSYASBUDKN-UHFFFAOYSA-N
Compound name
4-[(2,6-dichlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.98907 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.99635 158.2
[M+Na]+ 322.97829 170.1
[M-H]- 298.98179 161.3
[M+NH4]+ 318.02289 172.6
[M+K]+ 338.95223 162.1
[M+H-H2O]+ 282.98633 152.0
[M+HCOO]- 344.98727 164.6
[M+CH3COO]- 359.00292 169.7
[M+Na-2H]- 320.96374 159.8
[M]+ 299.98852 163.0
[M]- 299.98962 163.0
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.