CID 368727

Nsc639860

Structural Information

Molecular Formula
C12H13N3O3
SMILES
C1=CC2=NC=CC(=C2C(=C1)[N+](=O)[O-])NCCCO
InChI
InChI=1S/C12H13N3O3/c16-8-2-6-13-10-5-7-14-9-3-1-4-11(12(9)10)15(17)18/h1,3-5,7,16H,2,6,8H2,(H,13,14)
InChIKey
SDKLIPKUBQAFDK-UHFFFAOYSA-N
Compound name
3-[(5-nitroquinolin-4-yl)amino]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

247.09569 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.10297 150.4
[M+Na]+ 270.08491 156.7
[M-H]- 246.08841 152.2
[M+NH4]+ 265.12951 165.5
[M+K]+ 286.05885 149.0
[M+H-H2O]+ 230.09295 147.4
[M+HCOO]- 292.09389 173.3
[M+CH3COO]- 306.10954 188.3
[M+Na-2H]- 268.07036 160.3
[M]+ 247.09514 149.0
[M]- 247.09624 149.0
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.