CID 18194

3-nitro-1,8-naphthalic anhydride

Structural Information

Molecular Formula
C12H5NO5
SMILES
C1=CC2=CC(=CC3=C2C(=C1)C(=O)OC3=O)[N+](=O)[O-]
InChI
InChI=1S/C12H5NO5/c14-11-8-3-1-2-6-4-7(13(16)17)5-9(10(6)8)12(15)18-11/h1-5H
InChIKey
FLFLZYYDLIKGJQ-UHFFFAOYSA-N
Compound name
7-nitro-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

1
References

338
Patents

243.01677 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.02405 144.7
[M+Na]+ 266.00599 160.2
[M+NH4]+ 261.05059 153.4
[M+K]+ 281.97993 156.7
[M-H]- 242.00949 149.6
[M+Na-2H]- 263.99144 149.4
[M]+ 243.01622 148.2
[M]- 243.01732 148.2
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