CID 3741437

577763-67-8

Structural Information

Molecular Formula
C18H17Cl2N3O2S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC(=CC(=C3)Cl)Cl)SC(=C2C)C
InChI
InChI=1S/C18H17Cl2N3O2S2/c1-4-23-17(25)15-9(2)10(3)27-16(15)22-18(23)26-8-14(24)21-13-6-11(19)5-12(20)7-13/h5-7H,4,8H2,1-3H3,(H,21,24)
InChIKey
YNJMRFGBFCRTAT-UHFFFAOYSA-N
Compound name
N-(3,5-dichlorophenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.01392 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.021196 195.8
[M+Na]+ 464.003138 208.8
[M-H]- 440.006644 201.9
[M+NH4]+ 459.047743 208.7
[M+K]+ 479.977078 200.1
[M+H-H2O]+ 424.011180 190.5
[M+HCOO]- 486.012121 198.8
[M+CH3COO]- 500.027771 205.8
[M+Na-2H]- 461.988586 193.1
[M]+ 441.01337142 207.2
[M]- 441.01446858 207.2
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.