CID 472053

3-(2-amino-11-oxodibenzo[b,f]1,4-oxazepin-10-yl)propanoic acid

Structural Information

Molecular Formula
C16H14N2O4
SMILES
C1=CC=C2C(=C1)N(C(=O)C3=C(O2)C=CC(=C3)N)CCC(=O)O
InChI
InChI=1S/C16H14N2O4/c17-10-5-6-13-11(9-10)16(21)18(8-7-15(19)20)12-3-1-2-4-14(12)22-13/h1-6,9H,7-8,17H2,(H,19,20)
InChIKey
WQSIXJAEXUCKNT-UHFFFAOYSA-N
Compound name
3-(8-amino-6-oxobenzo[b][1,4]benzoxazepin-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.09537 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.10265 164.9
[M+Na]+ 321.08459 172.3
[M-H]- 297.08809 169.7
[M+NH4]+ 316.12919 177.8
[M+K]+ 337.05853 174.2
[M+H-H2O]+ 281.09263 158.3
[M+HCOO]- 343.09357 181.8
[M+CH3COO]- 357.10922 175.6
[M+Na-2H]- 319.07004 170.3
[M]+ 298.09482 163.4
[M]- 298.09592 163.4
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.