CID 383097

Nsc671141

Structural Information

Molecular Formula
C28H18Cl2N2O5S2
SMILES
CCOC(=O)C1=C(C2=C(S1)N(C(=S)N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)OC(=O)C5=C(C=C(C=C5)Cl)Cl
InChI
InChI=1S/C28H18Cl2N2O5S2/c1-2-36-27(35)23-22(37-26(34)19-14-13-16(29)15-20(19)30)21-24(33)31(17-9-5-3-6-10-17)28(38)32(25(21)39-23)18-11-7-4-8-12-18/h3-15H,2H2,1H3
InChIKey
QBSTVHYRJSUECO-UHFFFAOYSA-N
Compound name
ethyl 5-(2,4-dichlorobenzoyl)oxy-4-oxo-1,3-diphenyl-2-sulfanylidenethieno[2,3-d]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.0034 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.01068 232.7
[M+Na]+ 618.99262 244.6
[M-H]- 594.99612 244.7
[M+NH4]+ 614.03722 238.3
[M+K]+ 634.96656 236.7
[M+H-H2O]+ 579.00066 224.8
[M+HCOO]- 641.00160 234.6
[M+CH3COO]- 655.01725 240.4
[M+Na-2H]- 616.97807 229.3
[M]+ 596.00285 246.0
[M]- 596.00395 246.0
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.