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 165.0
[M+Na]+ 321.08459 171.7
[M-H]- 297.08809 168.6
[M+NH4]+ 316.12919 177.2
[M+K]+ 337.05853 173.6
[M+H-H2O]+ 281.09263 158.9
[M+HCOO]- 343.09357 179.6
[M+CH3COO]- 357.10922 175.0
[M+Na-2H]- 319.07004 169.0
[M]+ 298.09482 161.3
[M]- 298.09592 161.3
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.