CID 3021381

Brn 4486538

Structural Information

Molecular Formula
C11H8Cl2N2OS
SMILES
CSC1=NC=CC(=O)N1C2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C11H8Cl2N2OS/c1-17-11-14-6-5-9(16)15(11)10-7(12)3-2-4-8(10)13/h2-6H,1H3
InChIKey
FPGUFXQQRKRCPZ-UHFFFAOYSA-N
Compound name
3-(2,6-dichlorophenyl)-2-methylsulfanylpyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.97345 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.98073 153.9
[M+Na]+ 308.96267 166.7
[M-H]- 284.96617 158.6
[M+NH4]+ 304.00727 169.6
[M+K]+ 324.93661 159.8
[M+H-H2O]+ 268.97071 147.5
[M+HCOO]- 330.97165 162.1
[M+CH3COO]- 344.98730 166.5
[M+Na-2H]- 306.94812 156.4
[M]+ 285.97290 160.1
[M]- 285.97400 160.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.