CID 5279178

Schembl642690

Structural Information

Molecular Formula
C24H18FN3O4
SMILES
C1C2=C(C(=CC(=C2)F)C(=O)NC3C(=O)NC4=CC=CC=C4C(=N3)C5=CC=CC=C5)OCO1
InChI
InChI=1S/C24H18FN3O4/c25-16-10-15-12-31-13-32-21(15)18(11-16)23(29)28-22-24(30)26-19-9-5-4-8-17(19)20(27-22)14-6-2-1-3-7-14/h1-11,22H,12-13H2,(H,26,30)(H,28,29)
InChIKey
SEIYYCNBZSHGKF-UHFFFAOYSA-N
Compound name
6-fluoro-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-4H-1,3-benzodioxine-8-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

431.12814 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.13542 203.0
[M+Na]+ 454.11736 209.2
[M-H]- 430.12086 211.2
[M+NH4]+ 449.16196 207.3
[M+K]+ 470.09130 209.4
[M+H-H2O]+ 414.12540 191.4
[M+HCOO]- 476.12634 214.1
[M+CH3COO]- 490.14199 210.0
[M+Na-2H]- 452.10281 206.4
[M]+ 431.12759 197.7
[M]- 431.12869 197.7
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.