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]+ 299.102646 165.0
[M+Na]+ 321.084588 171.7
[M-H]- 297.088094 168.6
[M+NH4]+ 316.129193 177.2
[M+K]+ 337.058528 173.6
[M+H-H2O]+ 281.092630 158.9
[M+HCOO]- 343.093571 179.6
[M+CH3COO]- 357.109221 175.0
[M+Na-2H]- 319.070036 169.0
[M]+ 298.09482142 161.3
[M]- 298.09591858 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.