CID 369259

Nsc640990

Structural Information

Molecular Formula
C27H19FN2O6S
SMILES
CCOC1=CC2=C(C=C1)N=C(S2)NC(=O)C(=O)C(C3C4=CC=CC=C4C(=O)O3)C(=O)C5=CC=CC=C5F
InChI
InChI=1S/C27H19FN2O6S/c1-2-35-14-11-12-19-20(13-14)37-27(29-19)30-25(33)23(32)21(22(31)17-9-5-6-10-18(17)28)24-15-7-3-4-8-16(15)26(34)36-24/h3-13,21,24H,2H2,1H3,(H,29,30,33)
InChIKey
ZELWNOUFNSTJBZ-UHFFFAOYSA-N
Compound name
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-fluorophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.0948 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.10208 221.0
[M+Na]+ 541.08402 227.6
[M-H]- 517.08752 231.6
[M+NH4]+ 536.12862 229.3
[M+K]+ 557.05796 224.8
[M+H-H2O]+ 501.09206 213.0
[M+HCOO]- 563.09300 233.9
[M+CH3COO]- 577.10865 229.0
[M+Na-2H]- 539.06947 217.4
[M]+ 518.09425 228.5
[M]- 518.09535 228.5
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.