CID 21178701

324566-54-3

Structural Information

Molecular Formula
C27H21N3O6S
SMILES
CCOC(=O)C1=C(N=C2N(C1C3=CC=CC=C3)C(=O)/C(=C\C4=CC=C(O4)C5=CC=CC=C5[N+](=O)[O-])/S2)C
InChI
InChI=1S/C27H21N3O6S/c1-3-35-26(32)23-16(2)28-27-29(24(23)17-9-5-4-6-10-17)25(31)22(37-27)15-18-13-14-21(36-18)19-11-7-8-12-20(19)30(33)34/h4-15,24H,3H2,1-2H3/b22-15+
InChIKey
KHVYAHMGLHLODJ-PXLXIMEGSA-N
Compound name
ethyl (2E)-7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.1151 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.12238 225.9
[M+Na]+ 538.10432 234.0
[M-H]- 514.10782 239.9
[M+NH4]+ 533.14892 231.8
[M+K]+ 554.07826 225.0
[M+H-H2O]+ 498.11236 220.8
[M+HCOO]- 560.11330 243.3
[M+CH3COO]- 574.12895 234.3
[M+Na-2H]- 536.08977 225.3
[M]+ 515.11455 232.7
[M]- 515.11565 232.7
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.