CID 2064169

335399-66-1

Structural Information

Molecular Formula
C18H18N2O2S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)C3=CC=CC=C3)SC(=C2C)C
InChI
InChI=1S/C18H18N2O2S2/c1-4-20-17(22)15-11(2)12(3)24-16(15)19-18(20)23-10-14(21)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3
InChIKey
NDUPJVATIUSRRH-UHFFFAOYSA-N
Compound name
3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

358.08096 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.08824 180.6
[M+Na]+ 381.07018 193.0
[M-H]- 357.07368 186.9
[M+NH4]+ 376.11478 195.4
[M+K]+ 397.04412 185.8
[M+H-H2O]+ 341.07822 173.8
[M+HCOO]- 403.07916 192.5
[M+CH3COO]- 417.09481 192.0
[M+Na-2H]- 379.05563 179.1
[M]+ 358.08041 189.3
[M]- 358.08151 189.3
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

patents stripe