CID 305342

Nsc202109

Structural Information

Molecular Formula
C15H11N3O6
SMILES
CCOC(=O)NN1C(=O)C2=C3C(=C(C=C2)[N+](=O)[O-])C=CC=C3C1=O
InChI
InChI=1S/C15H11N3O6/c1-2-24-15(21)16-17-13(19)9-5-3-4-8-11(18(22)23)7-6-10(12(8)9)14(17)20/h3-7H,2H2,1H3,(H,16,21)
InChIKey
FTCABUSOKJFOQJ-UHFFFAOYSA-N
Compound name
ethyl N-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.0648 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.07208 167.7
[M+Na]+ 352.05402 174.5
[M-H]- 328.05752 171.2
[M+NH4]+ 347.09862 181.2
[M+K]+ 368.02796 168.0
[M+H-H2O]+ 312.06206 164.1
[M+HCOO]- 374.06300 187.6
[M+CH3COO]- 388.07865 206.8
[M+Na-2H]- 350.03947 175.9
[M]+ 329.06425 169.3
[M]- 329.06535 169.3
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.