CID 1995384

587008-96-6

Structural Information

Molecular Formula
C17H16Cl2N2OS2
SMILES
CCN1C(=O)C2=C(N=C1SCC3=C(C=C(C=C3)Cl)Cl)SC(=C2C)C
InChI
InChI=1S/C17H16Cl2N2OS2/c1-4-21-16(22)14-9(2)10(3)24-15(14)20-17(21)23-8-11-5-6-12(18)7-13(11)19/h5-7H,4,8H2,1-3H3
InChIKey
XAOGRQHAGXALSZ-UHFFFAOYSA-N
Compound name
2-[(2,4-dichlorophenyl)methylsulfanyl]-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

398.00812 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.015396 185.0
[M+Na]+ 420.997338 200.0
[M-H]- 397.000844 191.3
[M+NH4]+ 416.041943 200.3
[M+K]+ 436.971278 191.1
[M+H-H2O]+ 381.005380 179.9
[M+HCOO]- 443.006321 188.1
[M+CH3COO]- 457.021971 196.4
[M+Na-2H]- 418.982786 182.1
[M]+ 398.00757142 196.5
[M]- 398.00866858 196.5
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.