CID 44249592

926319-53-1

Structural Information

Molecular Formula
C17H14BrNO4
SMILES
C1C(=O)NC2=CC(=CC(=C2O1)C(=O)CBr)OCC3=CC=CC=C3
InChI
InChI=1S/C17H14BrNO4/c18-8-15(20)13-6-12(22-9-11-4-2-1-3-5-11)7-14-17(13)23-10-16(21)19-14/h1-7H,8-10H2,(H,19,21)
InChIKey
BSFCOXSPKRDYSL-UHFFFAOYSA-N
Compound name
8-(2-bromoacetyl)-6-phenylmethoxy-4H-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

375.01062 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.01790 174.6
[M+Na]+ 397.99984 178.7
[M+NH4]+ 393.04444 178.0
[M+K]+ 413.97378 178.4
[M-H]- 374.00334 176.9
[M+Na-2H]- 395.98529 177.1
[M]+ 375.01007 174.6
[M]- 375.01117 174.6
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

patents stripe