CID 3066274

Brn 5607918

Structural Information

Molecular Formula
C16H12FNO4
SMILES
CC(C1=CC2=C(C=C1)OC3=C(C=CC(=C3)F)C(=O)N2)C(=O)O
InChI
InChI=1S/C16H12FNO4/c1-8(16(20)21)9-2-5-13-12(6-9)18-15(19)11-4-3-10(17)7-14(11)22-13/h2-8H,1H3,(H,18,19)(H,20,21)
InChIKey
AVBQXJHIZOXWJL-UHFFFAOYSA-N
Compound name
2-(9-fluoro-6-oxo-5H-benzo[b][1,4]benzoxazepin-3-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 160.6
[M+Na]+ 324.06426 168.3
[M-H]- 300.06776 163.4
[M+NH4]+ 319.10886 173.3
[M+K]+ 340.03820 169.5
[M+H-H2O]+ 284.07230 154.2
[M+HCOO]- 346.07324 173.9
[M+CH3COO]- 360.08889 170.9
[M+Na-2H]- 322.04971 164.7
[M]+ 301.07449 157.5
[M]- 301.07559 157.5
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.