CID 1891382

618427-79-5

Structural Information

Molecular Formula
C21H20N2OS2
SMILES
CCN1C(=O)C2=C(N=C1SCC3=CC=CC4=CC=CC=C43)SC(=C2C)C
InChI
InChI=1S/C21H20N2OS2/c1-4-23-20(24)18-13(2)14(3)26-19(18)22-21(23)25-12-16-10-7-9-15-8-5-6-11-17(15)16/h5-11H,4,12H2,1-3H3
InChIKey
RXIBFCKYNSBYQY-UHFFFAOYSA-N
Compound name
3-ethyl-5,6-dimethyl-2-(naphthalen-1-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.1017 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.10898 187.4
[M+Na]+ 403.09092 201.0
[M-H]- 379.09442 194.4
[M+NH4]+ 398.13552 202.6
[M+K]+ 419.06486 192.5
[M+H-H2O]+ 363.09896 180.3
[M+HCOO]- 425.09990 198.9
[M+CH3COO]- 439.11555 198.7
[M+Na-2H]- 401.07637 187.7
[M]+ 380.10115 196.3
[M]- 380.10225 196.3
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.