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

3469
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 178.0
[M+Na]+ 362.11114 183.4
[M-H]- 338.11464 182.6
[M+NH4]+ 357.15574 191.3
[M+K]+ 378.08508 174.5
[M+H-H2O]+ 322.11918 173.1
[M+HCOO]- 384.12012 194.2
[M+CH3COO]- 398.13577 207.1
[M+Na-2H]- 360.09659 182.2
[M]+ 339.12137 175.5
[M]- 339.12247 175.5
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