CID 6474753

Chembl412655

Structural Information

Molecular Formula
C19H17N3O4S2
SMILES
CCC1=C(N(C(=O)NC1=O)C/C=C/C2=CC=C(S2)[N+](=O)[O-])SC3=CC=CC=C3
InChI
InChI=1S/C19H17N3O4S2/c1-2-15-17(23)20-19(24)21(18(15)28-13-7-4-3-5-8-13)12-6-9-14-10-11-16(27-14)22(25)26/h3-11H,2,12H2,1H3,(H,20,23,24)/b9-6+
InChIKey
MYSQAQXSZUIWTI-RMKNXTFCSA-N
Compound name
5-ethyl-1-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enyl]-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.06604 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.07332 194.8
[M+Na]+ 438.05526 202.6
[M-H]- 414.05876 201.2
[M+NH4]+ 433.09986 203.5
[M+K]+ 454.02920 189.4
[M+H-H2O]+ 398.06330 190.5
[M+HCOO]- 460.06424 206.8
[M+CH3COO]- 474.07989 211.6
[M+Na-2H]- 436.04071 194.5
[M]+ 415.06549 195.9
[M]- 415.06659 195.9
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

No patent data available for this compound.