CID 368729

Nsc639861

Structural Information

Molecular Formula
C13H15N3O5
SMILES
COC1=C2C(=C(C=C1)[N+](=O)[O-])C(=CC=N2)NCC(CO)O
InChI
InChI=1S/C13H15N3O5/c1-21-11-3-2-10(16(19)20)12-9(4-5-14-13(11)12)15-6-8(18)7-17/h2-5,8,17-18H,6-7H2,1H3,(H,14,15)
InChIKey
QEMHBNJSUCBMEU-UHFFFAOYSA-N
Compound name
3-[(8-methoxy-5-nitroquinolin-4-yl)amino]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.10117 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.10845 160.3
[M+Na]+ 316.09039 165.8
[M-H]- 292.09389 161.0
[M+NH4]+ 311.13499 172.8
[M+K]+ 332.06433 159.1
[M+H-H2O]+ 276.09843 157.3
[M+HCOO]- 338.09937 180.7
[M+CH3COO]- 352.11502 195.2
[M+Na-2H]- 314.07584 168.0
[M]+ 293.10062 160.0
[M]- 293.10172 160.0
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

No patent data available for this compound.