CID 398940

Nlcq1 free base

Structural Information

Molecular Formula

C₁₅H₁₄ClN₅O₂

SMILES

C1=CC2=C(C=CN=C2C=C1Cl)NCCCN3C=CN=C3[N+](=O)[O-]

InChI

InChI=1S/C15H14ClN5O2/c16-11-2-3-12-13(4-6-18-14(12)10-11)17-5-1-8-20-9-7-19-15(20)21(22)23/h2-4,6-7,9-10H,1,5,8H2,(H,17,18)

InChIKey

PDSVGSZYJOFNPR-UHFFFAOYSA-N

Compound name

7-chloro-N-[3-(2-nitroimidazol-1-yl)propyl]quinolin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 20
References: 38
Patents: 331.0836 Da
Monoisotopic Mass: 3.0
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]+	332.09088	172.8
[M+Na]+	354.07282	181.1
[M-H]-	330.07632	176.8
[M+NH4]+	349.11742	184.9
[M+K]+	370.04676	170.8
[M+H-H2O]+	314.08086	167.4
[M+HCOO]-	376.08180	191.9
[M+CH3COO]-	390.09745	203.8
[M+Na-2H]-	352.05827	181.4
[M]+	331.08305	175.6
[M]-	331.08415	175.6

Literature stripe

literature stripe

Patent stripe

patents stripe