CID 372041

Nsc646858

Structural Information

Molecular Formula
C12H13N3O4
SMILES
C1=CC2=NC=CC(=C2C(=C1)[N+](=O)[O-])NCC(CO)O
InChI
InChI=1S/C12H13N3O4/c16-7-8(17)6-14-10-4-5-13-9-2-1-3-11(12(9)10)15(18)19/h1-5,8,16-17H,6-7H2,(H,13,14)
InChIKey
KJGLKYMXDHYJFX-UHFFFAOYSA-N
Compound name
3-[(5-nitroquinolin-4-yl)amino]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

263.0906 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.09788 152.6
[M+Na]+ 286.07982 157.9
[M-H]- 262.08332 153.1
[M+NH4]+ 281.12442 166.1
[M+K]+ 302.05376 150.6
[M+H-H2O]+ 246.08786 149.8
[M+HCOO]- 308.08880 173.2
[M+CH3COO]- 322.10445 188.7
[M+Na-2H]- 284.06527 161.2
[M]+ 263.09005 150.1
[M]- 263.09115 150.1
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.