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]+ 354.144816 181.9
[M+Na]+ 376.126758 185.9
[M-H]- 352.130264 185.6
[M+NH4]+ 371.171363 192.5
[M+K]+ 392.100698 176.9
[M+H-H2O]+ 336.134800 175.5
[M+HCOO]- 398.135741 195.4
[M+CH3COO]- 412.151391 210.9
[M+Na-2H]- 374.112206 187.2
[M]+ 353.13699142 177.5
[M]- 353.13808858 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