CID 376041

Nsc656440

Structural Information

Molecular Formula
C21H16N2O4S2
SMILES
CCOC(=O)C1=C(C2=C(S1)N(C(=S)N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C21H16N2O4S2/c1-2-27-20(26)17-16(24)15-18(25)22(13-9-5-3-6-10-13)21(28)23(19(15)29-17)14-11-7-4-8-12-14/h3-12,24H,2H2,1H3
InChIKey
LNWRUKZWSFVFSX-UHFFFAOYSA-N
Compound name
ethyl 5-hydroxy-4-oxo-1,3-diphenyl-2-sulfanylidenethieno[2,3-d]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

424.05515 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.06243 197.0
[M+Na]+ 447.04437 209.2
[M-H]- 423.04787 205.3
[M+NH4]+ 442.08897 207.8
[M+K]+ 463.01831 201.1
[M+H-H2O]+ 407.05241 189.5
[M+HCOO]- 469.05335 208.4
[M+CH3COO]- 483.06900 207.1
[M+Na-2H]- 445.02982 196.2
[M]+ 424.05460 204.7
[M]- 424.05570 204.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe