CID 3066240

Brn 5607897

Structural Information

Molecular Formula
C16H12FNO4
SMILES
CC(C1=CC2=C(C=C1)NC(=O)C3=C(O2)C=C(C=C3)F)C(=O)O
InChI
InChI=1S/C16H12FNO4/c1-8(16(20)21)9-2-5-12-14(6-9)22-13-7-10(17)3-4-11(13)15(19)18-12/h2-8H,1H3,(H,18,19)(H,20,21)
InChIKey
ZHJNVGCCPBBFPI-UHFFFAOYSA-N
Compound name
2-(9-fluoro-6-oxo-5H-benzo[b][1,4]benzoxazepin-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.07504 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.08232 163.6
[M+Na]+ 324.06426 173.8
[M+NH4]+ 319.10886 168.9
[M+K]+ 340.03820 170.7
[M-H]- 300.06776 163.9
[M+Na-2H]- 322.04971 166.0
[M]+ 301.07449 164.9
[M]- 301.07559 164.9
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.