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
1
Annotation Hits

3
References

416
Patents

213.04259 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.04987 141.1
[M+Na]+ 236.03181 151.4
[M-H]- 212.03531 146.9
[M+NH4]+ 231.07641 160.7
[M+K]+ 252.00575 148.9
[M+H-H2O]+ 196.03985 134.8
[M+HCOO]- 258.04079 162.0
[M+CH3COO]- 272.05644 155.0
[M+Na-2H]- 234.01726 150.0
[M]+ 213.04204 142.1
[M]- 213.04314 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.