CID 3033098

54824-19-0

Structural Information

Molecular Formula
C19H19N3O4
SMILES
C1CCN(CC1)CCN2C(=O)C3=CC=CC4=CC(=CC(=C43)C2=O)[N+](=O)[O-]
InChI
InChI=1S/C19H19N3O4/c23-18-15-6-4-5-13-11-14(22(25)26)12-16(17(13)15)19(24)21(18)10-9-20-7-2-1-3-8-20/h4-6,11-12H,1-3,7-10H2
InChIKey
KAUYAQNLELLGGR-UHFFFAOYSA-N
Compound name
5-nitro-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

353.13754 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.14482 181.9
[M+Na]+ 376.12676 185.9
[M-H]- 352.13026 185.6
[M+NH4]+ 371.17136 192.5
[M+K]+ 392.10070 176.9
[M+H-H2O]+ 336.13480 175.5
[M+HCOO]- 398.13574 195.4
[M+CH3COO]- 412.15139 210.9
[M+Na-2H]- 374.11221 187.2
[M]+ 353.13699 177.5
[M]- 353.13809 177.5
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

patents stripe