CID 472052

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

Structural Information

Molecular Formula

C₁₆H₁₂N₂O₆

SMILES

C1=CC=C2C(=C1)N(C(=O)C3=C(O2)C=CC(=C3)[N+](=O)[O-])CCC(=O)O

InChI

InChI=1S/C16H12N2O6/c19-15(20)7-8-17-12-3-1-2-4-14(12)24-13-6-5-10(18(22)23)9-11(13)16(17)21/h1-6,9H,7-8H2,(H,19,20)

InChIKey

NCJAWSNXDDTXEW-UHFFFAOYSA-N

Compound name

3-(8-nitro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 328.06955 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	329.076826	170.3
[M+Na]+	351.058768	176.3
[M-H]-	327.062274	175.5
[M+NH4]+	346.103373	181.4
[M+K]+	367.032708	175.3
[M+H-H2O]+	311.066810	167.7
[M+HCOO]-	373.067751	187.6
[M+CH3COO]-	387.083401	202.4
[M+Na-2H]-	349.044216	178.0
[M]+	328.06900142	169.0
[M]-	328.07009858	169.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.