CID 11836479

324568-33-4

Structural Information

Molecular Formula
C27H22N2O3S
SMILES
CCOC(=O)C1=C(N=C2N(C1C3=CC=CC=C3)C(=O)/C(=C\C4=CC=CC5=CC=CC=C54)/S2)C
InChI
InChI=1S/C27H22N2O3S/c1-3-32-26(31)23-17(2)28-27-29(24(23)19-11-5-4-6-12-19)25(30)22(33-27)16-20-14-9-13-18-10-7-8-15-21(18)20/h4-16,24H,3H2,1-2H3/b22-16+
InChIKey
XQYLJHPJADGVAV-CJLVFECKSA-N
Compound name
ethyl (2E)-7-methyl-2-(naphthalen-1-ylmethylidene)-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

454.1351 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.14238 208.8
[M+Na]+ 477.12432 227.3
[M+NH4]+ 472.16892 216.7
[M+K]+ 493.09826 216.7
[M-H]- 453.12782 215.5
[M+Na-2H]- 475.10977 218.0
[M]+ 454.13455 214.1
[M]- 454.13565 214.1
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.