CID 118164476

1799561-19-5

Structural Information

Molecular Formula
C14H12Cl2N4OS
SMILES
CN1CN(C(=O)C2=CN=C(N=C21)SC)C3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C14H12Cl2N4OS/c1-19-7-20(11-9(15)4-3-5-10(11)16)13(21)8-6-17-14(22-2)18-12(8)19/h3-6H,7H2,1-2H3
InChIKey
ZNZIOXQCFILZLD-UHFFFAOYSA-N
Compound name
6-(2,6-dichlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

354.0109 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.01818 175.1
[M+Na]+ 377.00012 187.5
[M-H]- 353.00362 177.2
[M+NH4]+ 372.04472 186.3
[M+K]+ 392.97406 179.9
[M+H-H2O]+ 337.00816 166.5
[M+HCOO]- 399.00910 176.5
[M+CH3COO]- 413.02475 184.8
[M+Na-2H]- 374.98557 175.8
[M]+ 354.01035 180.0
[M]- 354.01145 180.0
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

patents stripe