CID 5276854

Epicept np-1

Structural Information

Molecular Formula

C₁₀H₁₅N₃O₂

SMILES

CC1=CC(=C(C=C1)NCCCN)[N+](=O)[O-]

InChI

InChI=1S/C10H15N3O2/c1-8-3-4-9(12-6-2-5-11)10(7-8)13(14)15/h3-4,7,12H,2,5-6,11H2,1H3

InChIKey

FKZUPMCBVURANR-UHFFFAOYSA-N

Compound name

N'-(4-methyl-2-nitrophenyl)propane-1,3-diamine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 11
References: 27
Patents: 209.11642 Da
Monoisotopic Mass: 1.7
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]+	210.123696	144.2
[M+Na]+	232.105638	150.0
[M-H]-	208.109144	147.4
[M+NH4]+	227.150243	161.6
[M+K]+	248.079578	143.6
[M+H-H2O]+	192.113680	142.1
[M+HCOO]-	254.114621	170.9
[M+CH3COO]-	268.130271	186.8
[M+Na-2H]-	230.091086	150.9
[M]+	209.11587142	141.6
[M]-	209.11696858	141.6

Literature stripe

literature stripe

Patent stripe

patents stripe