CID 3066242

Brn 5628893

Structural Information

Molecular Formula
C16H12N2O6
SMILES
CC(C1=CC2=C(C=C1)OC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)N2)C(=O)O
InChI
InChI=1S/C16H12N2O6/c1-8(16(20)21)9-2-4-14-12(6-9)17-15(19)11-7-10(18(22)23)3-5-13(11)24-14/h2-8H,1H3,(H,17,19)(H,20,21)
InChIKey
XVNNUQVAMNIJET-UHFFFAOYSA-N
Compound name
2-(8-nitro-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

328.06955 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.07683 173.2
[M+Na]+ 351.05877 183.7
[M+NH4]+ 346.10337 177.9
[M+K]+ 367.03271 183.5
[M-H]- 327.06227 175.2
[M+Na-2H]- 349.04422 174.8
[M]+ 328.06900 175.0
[M]- 328.07010 175.0
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.