CID 6474752

Chembl54491

Structural Information

Molecular Formula
C18H15N3O4S2
SMILES
CC1=C(N(C(=O)NC1=O)C/C=C/C2=CC=C(S2)[N+](=O)[O-])SC3=CC=CC=C3
InChI
InChI=1S/C18H15N3O4S2/c1-12-16(22)19-18(23)20(17(12)27-13-6-3-2-4-7-13)11-5-8-14-9-10-15(26-14)21(24)25/h2-10H,11H2,1H3,(H,19,22,23)/b8-5+
InChIKey
BBBGKSYMCMWFHX-VMPITWQZSA-N
Compound name
5-methyl-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

401.05038 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.05766 190.7
[M+Na]+ 424.03960 198.9
[M-H]- 400.04310 197.2
[M+NH4]+ 419.08420 199.9
[M+K]+ 440.01354 185.9
[M+H-H2O]+ 384.04764 186.6
[M+HCOO]- 446.04858 202.9
[M+CH3COO]- 460.06423 208.7
[M+Na-2H]- 422.02505 190.8
[M]+ 401.04983 191.4
[M]- 401.05093 191.4
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.