CID 80990

4-aminonaphthalene-1,8-dicarboxylic anhydride

Structural Information

Molecular Formula
C12H7NO3
SMILES
C1=CC2=C(C=CC3=C2C(=C1)C(=O)OC3=O)N
InChI
InChI=1S/C12H7NO3/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15/h1-5H,13H2
InChIKey
QIXHMCMCFSNKOG-UHFFFAOYSA-N
Compound name
8-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

423
Patents

213.04259 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.049866 141.1
[M+Na]+ 236.031808 151.4
[M-H]- 212.035314 146.9
[M+NH4]+ 231.076413 160.7
[M+K]+ 252.005748 148.9
[M+H-H2O]+ 196.039850 134.8
[M+HCOO]- 258.040791 162.0
[M+CH3COO]- 272.056441 155.0
[M+Na-2H]- 234.017256 150.0
[M]+ 213.04204142 142.1
[M]- 213.04313858 142.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe