CID 1981847

578751-54-9

Structural Information

Molecular Formula
C21H24N2O2S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)C3=C(C=C(C=C3C)C)C)SC(=C2C)C
InChI
InChI=1S/C21H24N2O2S2/c1-7-23-20(25)18-14(5)15(6)27-19(18)22-21(23)26-10-16(24)17-12(3)8-11(2)9-13(17)4/h8-9H,7,10H2,1-6H3
InChIKey
YSAYMMYGNSXBFL-UHFFFAOYSA-N
Compound name
3-ethyl-5,6-dimethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.12793 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.13521 192.1
[M+Na]+ 423.11715 205.1
[M-H]- 399.12065 198.7
[M+NH4]+ 418.16175 205.9
[M+K]+ 439.09109 197.5
[M+H-H2O]+ 383.12519 185.4
[M+HCOO]- 445.12613 202.6
[M+CH3COO]- 459.14178 225.7
[M+Na-2H]- 421.10260 187.4
[M]+ 400.12738 203.0
[M]- 400.12848 203.0
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.