CID 391230

Nsc690127

Structural Information

Molecular Formula
C24H20N4O5S2
SMILES
CCOC(=O)C1=C(N(C(=S)N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)SCC4=CC(=O)NC(=O)N4
InChI
InChI=1S/C24H20N4O5S2/c1-2-33-22(31)19-20(30)27(16-9-5-3-6-10-16)24(34)28(17-11-7-4-8-12-17)21(19)35-14-15-13-18(29)26-23(32)25-15/h3-13H,2,14H2,1H3,(H2,25,26,29,32)
InChIKey
MGCLFNHMMTWBRI-UHFFFAOYSA-N
Compound name
ethyl 4-[(2,4-dioxo-1H-pyrimidin-6-yl)methylsulfanyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.08752 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.09480 216.0
[M+Na]+ 531.07674 225.7
[M-H]- 507.08024 221.3
[M+NH4]+ 526.12134 216.1
[M+K]+ 547.05068 214.5
[M+H-H2O]+ 491.08478 205.3
[M+HCOO]- 553.08572 221.8
[M+CH3COO]- 567.10137 221.8
[M+Na-2H]- 529.06219 214.5
[M]+ 508.08697 219.3
[M]- 508.08807 219.3
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

No patent data available for this compound.