CID 381963

Nsc669274

Structural Information

Molecular Formula
C13H15N3O4
SMILES
CC1=C2C(=C(C=C1)[N+](=O)[O-])C(=CC=N2)NCC(CO)O
InChI
InChI=1S/C13H15N3O4/c1-8-2-3-11(16(19)20)12-10(4-5-14-13(8)12)15-6-9(18)7-17/h2-5,9,17-18H,6-7H2,1H3,(H,14,15)
InChIKey
ATMFLTRPRIOTDL-UHFFFAOYSA-N
Compound name
3-[(8-methyl-5-nitroquinolin-4-yl)amino]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.10626 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.11354 157.8
[M+Na]+ 300.09548 163.6
[M-H]- 276.09898 158.6
[M+NH4]+ 295.14008 171.1
[M+K]+ 316.06942 156.2
[M+H-H2O]+ 260.10352 155.1
[M+HCOO]- 322.10446 178.1
[M+CH3COO]- 336.12011 192.9
[M+Na-2H]- 298.08093 165.2
[M]+ 277.10571 156.1
[M]- 277.10681 156.1
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.