CID 3452150

573670-02-7

Structural Information

Molecular Formula
C17H16Cl2N2OS2
SMILES
CCN1C(=O)C2=C(N=C1SCC3=CC(=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)13(19)7-11/h5-7H,4,8H2,1-3H3
InChIKey
RZCBOBLCQZGKCQ-UHFFFAOYSA-N
Compound name
2-[(3,4-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]+ 399.01540 185.0
[M+Na]+ 420.99734 200.0
[M-H]- 397.00084 191.3
[M+NH4]+ 416.04194 200.3
[M+K]+ 436.97128 191.1
[M+H-H2O]+ 381.00538 179.9
[M+HCOO]- 443.00632 188.1
[M+CH3COO]- 457.02197 196.4
[M+Na-2H]- 418.98279 182.1
[M]+ 398.00757 196.5
[M]- 398.00867 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.