CID 26391

Bisoxatin acetate

Structural Information

Molecular Formula
C24H19NO6
SMILES
CC(=O)OC1=CC=C(C=C1)C2(C(=O)NC3=CC=CC=C3O2)C4=CC=C(C=C4)OC(=O)C
InChI
InChI=1S/C24H19NO6/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)23(28)25-21-5-3-4-6-22(21)31-24/h3-14H,1-2H3,(H,25,28)
InChIKey
ZCBJDQBSLZREAA-UHFFFAOYSA-N
Compound name
[4-[2-(4-acetyloxyphenyl)-3-oxo-4H-1,4-benzoxazin-2-yl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

14
References

596
Patents

417.12125 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.12853 198.7
[M+Na]+ 440.11047 205.2
[M-H]- 416.11397 207.1
[M+NH4]+ 435.15507 207.3
[M+K]+ 456.08441 202.5
[M+H-H2O]+ 400.11851 187.7
[M+HCOO]- 462.11945 213.3
[M+CH3COO]- 476.13510 222.4
[M+Na-2H]- 438.09592 201.4
[M]+ 417.12070 200.4
[M]- 417.12180 200.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe