CID 75535274

330846-88-3

Structural Information

Molecular Formula
C27H23N3O9S
SMILES
CCOC(=O)C1=C(N=C2N(C1C3=CC(=CC=C3)[N+](=O)[O-])C(=O)/C(=C\C4=C(C=C(C=C4)OC(=O)C)OC(=O)C)/S2)C
InChI
InChI=1S/C27H23N3O9S/c1-5-37-26(34)23-14(2)28-27-29(24(23)18-7-6-8-19(11-18)30(35)36)25(33)22(40-27)12-17-9-10-20(38-15(3)31)13-21(17)39-16(4)32/h6-13,24H,5H2,1-4H3/b22-12+
InChIKey
ZKGRBQFTOHVDSP-WSDLNYQXSA-N
Compound name
ethyl (2E)-2-[(2,4-diacetyloxyphenyl)methylidene]-7-methyl-5-(3-nitrophenyl)-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

565.1155 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.12278 232.1
[M+Na]+ 588.10472 236.8
[M-H]- 564.10822 240.9
[M+NH4]+ 583.14932 234.8
[M+K]+ 604.07866 229.5
[M+H-H2O]+ 548.11276 226.2
[M+HCOO]- 610.11370 245.2
[M+CH3COO]- 624.12935 244.5
[M+Na-2H]- 586.09017 230.5
[M]+ 565.11495 240.0
[M]- 565.11605 240.0
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.