CID 3056868

Brn 0858636

Structural Information

Molecular Formula
C21H19N3O4
SMILES
CN1CCCC2=C1N(C3=CC=CC=C3C2=O)CC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H19N3O4/c1-22-12-4-6-17-20(26)16-5-2-3-7-18(16)23(21(17)22)13-19(25)14-8-10-15(11-9-14)24(27)28/h2-3,5,7-11H,4,6,12-13H2,1H3
InChIKey
AKPWFVQYUKUIME-UHFFFAOYSA-N
Compound name
1-methyl-10-[2-(4-nitrophenyl)-2-oxoethyl]-3,4-dihydro-2H-benzo[b][1,8]naphthyridin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.13754 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.14482 187.6
[M+Na]+ 400.12676 193.4
[M-H]- 376.13026 192.9
[M+NH4]+ 395.17136 197.1
[M+K]+ 416.10070 183.9
[M+H-H2O]+ 360.13480 180.9
[M+HCOO]- 422.13574 203.5
[M+CH3COO]- 436.15139 215.4
[M+Na-2H]- 398.11221 193.3
[M]+ 377.13699 185.5
[M]- 377.13809 185.5
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

No patent data available for this compound.