CID 3066243

Brn 5608107

Structural Information

Molecular Formula
C16H14N2O4
SMILES
CC(C1=CC2=C(C=C1)OC3=C(C=C(C=C3)N)C(=O)N2)C(=O)O
InChI
InChI=1S/C16H14N2O4/c1-8(16(20)21)9-2-4-14-12(6-9)18-15(19)11-7-10(17)3-5-13(11)22-14/h2-8H,17H2,1H3,(H,18,19)(H,20,21)
InChIKey
DWQDXVLJGKJWSZ-UHFFFAOYSA-N
Compound name
2-(8-amino-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

298.09537 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.10265 166.8
[M+Na]+ 321.08459 176.6
[M+NH4]+ 316.12919 172.2
[M+K]+ 337.05853 173.8
[M-H]- 297.08809 168.6
[M+Na-2H]- 319.07004 169.0
[M]+ 298.09482 168.5
[M]- 298.09592 168.5
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.