CID 384259

Nsc673805

Structural Information

Molecular Formula
C17H15N3O4
SMILES
COC(=O)CCNC1=C2C(=NC3=CC=CC=C31)C=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C17H15N3O4/c1-24-15(21)9-10-18-17-11-5-2-3-6-12(11)19-13-7-4-8-14(16(13)17)20(22)23/h2-8H,9-10H2,1H3,(H,18,19)
InChIKey
LXKKFMDQYDSSEW-UHFFFAOYSA-N
Compound name
methyl 3-[(1-nitroacridin-9-yl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

325.10626 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.11354 170.3
[M+Na]+ 348.09548 177.3
[M-H]- 324.09898 174.6
[M+NH4]+ 343.14008 183.7
[M+K]+ 364.06942 169.4
[M+H-H2O]+ 308.10352 165.8
[M+HCOO]- 370.10446 193.2
[M+CH3COO]- 384.12011 206.1
[M+Na-2H]- 346.08093 180.5
[M]+ 325.10571 172.8
[M]- 325.10681 172.8
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