CID 5727342

324568-19-6

Structural Information

Molecular Formula
C29H23N3O8S
SMILES
CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)OC(=O)C)C(=O)/C(=C\C4=CC=C(O4)C5=CC=CC=C5[N+](=O)[O-])/S2)C
InChI
InChI=1S/C29H23N3O8S/c1-4-38-28(35)25-16(2)30-29-31(26(25)18-9-11-19(12-10-18)39-17(3)33)27(34)24(41-29)15-20-13-14-23(40-20)21-7-5-6-8-22(21)32(36)37/h5-15,26H,4H2,1-3H3/b24-15+
InChIKey
CVNJVLFGXJRSCB-BUVRLJJBSA-N
Compound name
ethyl (2E)-5-(4-acetyloxyphenyl)-7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]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

573.1206 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.12788 238.9
[M+Na]+ 596.10982 245.4
[M-H]- 572.11332 252.9
[M+NH4]+ 591.15442 242.0
[M+K]+ 612.08376 238.0
[M+H-H2O]+ 556.11786 233.7
[M+HCOO]- 618.11880 254.8
[M+CH3COO]- 632.13445 244.9
[M+Na-2H]- 594.09527 237.0
[M]+ 573.12005 247.7
[M]- 573.12115 247.7
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.