CID 372707

Nsc648270

Structural Information

Molecular Formula

C₁₄H₁₈N₄O₂

SMILES

CN(C)CCCNC1=C2C=CC(=CC2=NC=C1)[N+](=O)[O-]

InChI

InChI=1S/C14H18N4O2/c1-17(2)9-3-7-15-13-6-8-16-14-10-11(18(19)20)4-5-12(13)14/h4-6,8,10H,3,7,9H2,1-2H3,(H,15,16)

InChIKey

UOSZAJRVPAXWQM-UHFFFAOYSA-N

Compound name

N',N'-dimethyl-N-(7-nitroquinolin-4-yl)propane-1,3-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 274.14297 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	275.15025	160.2
[M+Na]+	297.13219	165.3
[M-H]-	273.13569	164.4
[M+NH4]+	292.17679	175.2
[M+K]+	313.10613	159.0
[M+H-H2O]+	257.14023	156.1
[M+HCOO]-	319.14117	185.2
[M+CH3COO]-	333.15682	203.3
[M+Na-2H]-	295.11764	169.1
[M]+	274.14242	160.4
[M]-	274.14352	160.4

Literature stripe

literature stripe

Patent stripe

patents stripe