CID 1992866

585563-60-6

Structural Information

Molecular Formula
C18H16Cl2N2O2S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)C3=CC(=C(C=C3)Cl)Cl)SC(=C2C)C
InChI
InChI=1S/C18H16Cl2N2O2S2/c1-4-22-17(24)15-9(2)10(3)26-16(15)21-18(22)25-8-14(23)11-5-6-12(19)13(20)7-11/h5-7H,4,8H2,1-3H3
InChIKey
NPAMXUFBXMBAQT-UHFFFAOYSA-N
Compound name
2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.00302 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.01030 191.0
[M+Na]+ 448.99224 205.0
[M-H]- 424.99574 197.4
[M+NH4]+ 444.03684 204.9
[M+K]+ 464.96618 196.5
[M+H-H2O]+ 409.00028 186.0
[M+HCOO]- 471.00122 193.2
[M+CH3COO]- 485.01687 201.7
[M+Na-2H]- 446.97769 187.4
[M]+ 426.00247 203.1
[M]- 426.00357 203.1
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.