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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.07683 170.3
[M+Na]+ 351.05877 176.3
[M-H]- 327.06227 175.5
[M+NH4]+ 346.10337 181.4
[M+K]+ 367.03271 175.3
[M+H-H2O]+ 311.06681 167.7
[M+HCOO]- 373.06775 187.6
[M+CH3COO]- 387.08340 202.4
[M+Na-2H]- 349.04422 178.0
[M]+ 328.06900 169.0
[M]- 328.07010 169.0
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.