CID 327044

Mitonafide

Structural Information

Molecular Formula
C16H15N3O4
SMILES
CN(C)CCN1C(=O)C2=CC=CC3=CC(=CC(=C32)C1=O)[N+](=O)[O-]
InChI
InChI=1S/C16H15N3O4/c1-17(2)6-7-18-15(20)12-5-3-4-10-8-11(19(22)23)9-13(14(10)12)16(18)21/h3-5,8-9H,6-7H2,1-2H3
InChIKey
XXVLKDRPHSFIIB-UHFFFAOYSA-N
Compound name
2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

48
References

12107
Patents

313.10626 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.11354 168.5
[M+Na]+ 336.09548 175.4
[M-H]- 312.09898 173.2
[M+NH4]+ 331.14008 183.6
[M+K]+ 352.06942 168.7
[M+H-H2O]+ 296.10352 164.7
[M+HCOO]- 358.10446 189.1
[M+CH3COO]- 372.12011 210.0
[M+Na-2H]- 334.08093 175.8
[M]+ 313.10571 170.3
[M]- 313.10681 170.3
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