CID 934769

573669-02-0

Structural Information

Molecular Formula
C17H17FN2OS2
SMILES
CCN1C(=O)C2=C(N=C1SCC3=CC(=CC=C3)F)SC(=C2C)C
InChI
InChI=1S/C17H17FN2OS2/c1-4-20-16(21)14-10(2)11(3)23-15(14)19-17(20)22-9-12-6-5-7-13(18)8-12/h5-8H,4,9H2,1-3H3
InChIKey
CEXRKHUBUNNMLX-UHFFFAOYSA-N
Compound name
3-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.07663 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.08391 175.0
[M+Na]+ 371.06585 189.1
[M-H]- 347.06935 180.3
[M+NH4]+ 366.11045 190.8
[M+K]+ 387.03979 181.1
[M+H-H2O]+ 331.07389 167.5
[M+HCOO]- 393.07483 186.9
[M+CH3COO]- 407.09048 187.0
[M+Na-2H]- 369.05130 173.4
[M]+ 348.07608 182.8
[M]- 348.07718 182.8
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.