CID 376042

Nsc656441

Structural Information

Molecular Formula
C20H14N2O3S2
SMILES
CC(=O)C1=C(C2=C(S1)N(C(=S)N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C20H14N2O3S2/c1-12(23)17-16(24)15-18(25)21(13-8-4-2-5-9-13)20(26)22(19(15)27-17)14-10-6-3-7-11-14/h2-11,24H,1H3
InChIKey
NTHPNPZTOAZBEV-UHFFFAOYSA-N
Compound name
6-acetyl-5-hydroxy-1,3-diphenyl-2-sulfanylidenethieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.0446 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.05188 189.3
[M+Na]+ 417.03382 202.5
[M-H]- 393.03732 197.8
[M+NH4]+ 412.07842 201.5
[M+K]+ 433.00776 193.8
[M+H-H2O]+ 377.04186 182.2
[M+HCOO]- 439.04280 200.9
[M+CH3COO]- 453.05845 200.1
[M+Na-2H]- 415.01927 188.6
[M]+ 394.04405 195.5
[M]- 394.04515 195.5
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.