CID 16410829

Ethyl (2e)-7-methyl-2-(4-nitrobenzylidene)-5-(3-nitrophenyl)-3-oxo-2,3-dihydro-5h-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

Structural Information

Molecular Formula
C23H18N4O7S
SMILES
CCOC(=O)C1=C(N=C2N(C1C3=CC(=CC=C3)[N+](=O)[O-])C(=O)/C(=C\C4=CC=C(C=C4)[N+](=O)[O-])/S2)C
InChI
InChI=1S/C23H18N4O7S/c1-3-34-22(29)19-13(2)24-23-25(20(19)15-5-4-6-17(12-15)27(32)33)21(28)18(35-23)11-14-7-9-16(10-8-14)26(30)31/h4-12,20H,3H2,1-2H3/b18-11+
InChIKey
CJMUGABYHMXTOK-WOJGMQOQSA-N
Compound name
ethyl (2E)-7-methyl-5-(3-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.08963 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.09691 217.9
[M+Na]+ 517.07885 221.9
[M-H]- 493.08235 226.4
[M+NH4]+ 512.12345 222.3
[M+K]+ 533.05279 208.3
[M+H-H2O]+ 477.08689 215.7
[M+HCOO]- 539.08783 233.3
[M+CH3COO]- 553.10348 225.5
[M+Na-2H]- 515.06430 221.5
[M]+ 494.08908 218.6
[M]- 494.09018 218.6
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.