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 169.1
[M+Na]+ 351.05877 174.4
[M-H]- 327.06227 173.1
[M+NH4]+ 346.10337 179.5
[M+K]+ 367.03271 173.4
[M+H-H2O]+ 311.06681 167.0
[M+HCOO]- 373.06775 184.1
[M+CH3COO]- 387.08340 200.9
[M+Na-2H]- 349.04422 175.5
[M]+ 328.06900 165.6
[M]- 328.07010 165.6
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.