CID 1995270

587003-03-0

Structural Information

Molecular Formula
C17H16ClFN2OS2
SMILES
CCN1C(=O)C2=C(N=C1SCC3=C(C=CC=C3Cl)F)SC(=C2C)C
InChI
InChI=1S/C17H16ClFN2OS2/c1-4-21-16(22)14-9(2)10(3)24-15(14)20-17(21)23-8-11-12(18)6-5-7-13(11)19/h5-7H,4,8H2,1-3H3
InChIKey
FJOGAJSRXVFZHT-UHFFFAOYSA-N
Compound name
2-[(2-chloro-6-fluorophenyl)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

382.03766 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.04494 181.0
[M+Na]+ 405.02688 196.1
[M-H]- 381.03038 186.5
[M+NH4]+ 400.07148 196.4
[M+K]+ 421.00082 187.1
[M+H-H2O]+ 365.03492 174.3
[M+HCOO]- 427.03586 188.1
[M+CH3COO]- 441.05151 192.7
[M+Na-2H]- 403.01233 178.3
[M]+ 382.03711 190.9
[M]- 382.03821 190.9
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.