CID 314664

4-nitro-n-propylbenzamide

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₃

SMILES

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

InChI

InChI=1S/C10H12N2O3/c1-2-7-11-10(13)8-3-5-9(6-4-8)12(14)15/h3-6H,2,7H2,1H3,(H,11,13)

InChIKey

MDRVSZJDSUDYGP-UHFFFAOYSA-N

Compound name

4-nitro-N-propylbenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 180
Patents: 208.0848 Da
Monoisotopic Mass: 1.8
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]+	209.09208	143.7
[M+Na]+	231.07402	149.6
[M-H]-	207.07752	147.4
[M+NH4]+	226.11862	161.4
[M+K]+	247.04796	144.0
[M+H-H2O]+	191.08206	141.9
[M+HCOO]-	253.08300	169.6
[M+CH3COO]-	267.09865	182.6
[M+Na-2H]-	229.05947	150.6
[M]+	208.08425	142.4
[M]-	208.08535	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe