CID 53122

74816-21-0

Structural Information

Molecular Formula

C₁₂H₁₇N₃O₃

SMILES

CCN(CC)CC(=O)NC1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C12H17N3O3/c1-3-14(4-2)9-12(16)13-10-5-7-11(8-6-10)15(17)18/h5-8H,3-4,9H2,1-2H3,(H,13,16)

InChIKey

OKDWEXMXXCTNSG-UHFFFAOYSA-N

Compound name

2-(diethylamino)-N-(4-nitrophenyl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 8
Patents: 251.127 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]+	252.134276	156.3
[M+Na]+	274.116218	160.5
[M-H]-	250.119724	160.9
[M+NH4]+	269.160823	172.4
[M+K]+	290.090158	155.8
[M+H-H2O]+	234.124260	153.4
[M+HCOO]-	296.125201	182.9
[M+CH3COO]-	310.140851	197.1
[M+Na-2H]-	272.101666	161.8
[M]+	251.12645142	156.1
[M]-	251.12754858	156.1

Literature stripe

literature stripe

Patent stripe

patents stripe