CID 372023

Nsc646839

Structural Information

Molecular Formula
C12H6N2O4
SMILES
C1=CC2=C(C=CC3=C2C(=C1)C(=O)NC3=O)[N+](=O)[O-]
InChI
InChI=1S/C12H6N2O4/c15-11-7-3-1-2-6-9(14(17)18)5-4-8(10(6)7)12(16)13-11/h1-5H,(H,13,15,16)
InChIKey
IUMNWHADVMZBJV-UHFFFAOYSA-N
Compound name
6-nitrobenzo[de]isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

236
Patents

242.03276 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.04004 146.3
[M+Na]+ 265.02198 154.7
[M-H]- 241.02548 148.9
[M+NH4]+ 260.06658 163.2
[M+K]+ 280.99592 146.6
[M+H-H2O]+ 225.03002 143.9
[M+HCOO]- 287.03096 165.6
[M+CH3COO]- 301.04661 185.9
[M+Na-2H]- 263.00743 156.2
[M]+ 242.03221 144.3
[M]- 242.03331 144.3
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