CID 5901003

617697-03-7

Structural Information

Molecular Formula
C25H20N2O4S2
SMILES
CC1=CC=C(O1)/C=C/2\C(=O)N3C(C(=C(N=C3S2)C)C(=O)OCC4=CC=CC=C4)C5=CC=CS5
InChI
InChI=1S/C25H20N2O4S2/c1-15-10-11-18(31-15)13-20-23(28)27-22(19-9-6-12-32-19)21(16(2)26-25(27)33-20)24(29)30-14-17-7-4-3-5-8-17/h3-13,22H,14H2,1-2H3/b20-13+
InChIKey
SXDJWHVEDIJLJL-DEDYPNTBSA-N
Compound name
benzyl (2E)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.08646 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.09374 215.0
[M+Na]+ 499.07568 228.5
[M-H]- 475.07918 230.1
[M+NH4]+ 494.12028 227.4
[M+K]+ 515.04962 223.3
[M+H-H2O]+ 459.08372 210.5
[M+HCOO]- 521.08466 229.9
[M+CH3COO]- 535.10031 226.3
[M+Na-2H]- 497.06113 209.1
[M]+ 476.08591 226.4
[M]- 476.08701 226.4
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.