CID 327045

Pinafide

Structural Information

Molecular Formula
C18H17N3O4
SMILES
C1CCN(C1)CCN2C(=O)C3=CC=CC4=CC(=CC(=C43)C2=O)[N+](=O)[O-]
InChI
InChI=1S/C18H17N3O4/c22-17-14-5-3-4-12-10-13(21(24)25)11-15(16(12)14)18(23)20(17)9-8-19-6-1-2-7-19/h3-5,10-11H,1-2,6-9H2
InChIKey
GBOQUHPYCRYKGV-UHFFFAOYSA-N
Compound name
5-nitro-2-(2-pyrrolidin-1-ylethyl)benzo[de]isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

3283
Patents

339.12192 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.12920 175.8
[M+Na]+ 362.11114 188.8
[M+NH4]+ 357.15574 183.1
[M+K]+ 378.08508 186.3
[M-H]- 338.11464 179.4
[M+Na-2H]- 360.09659 179.0
[M]+ 339.12137 178.4
[M]- 339.12247 178.4
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