CID 47289

64091-91-4

Structural Information

Molecular Formula

C₁₀H₁₃N₃O₂

SMILES

CN(CCCC(=O)C1=CN=CC=C1)N=O

InChI

InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3

InChIKey

FLAQQSHRLBFIEZ-UHFFFAOYSA-N

Compound name

N-methyl-N-(4-oxo-4-pyridin-3-ylbutyl)nitrous amide

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1299
References: 2271
Patents: 207.10077 Da
Monoisotopic Mass: 0.8
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]+	208.108046	144.5
[M+Na]+	230.089988	150.5
[M-H]-	206.093494	149.2
[M+NH4]+	225.134593	162.3
[M+K]+	246.063928	150.7
[M+H-H2O]+	190.098030	136.1
[M+HCOO]-	252.098971	171.3
[M+CH3COO]-	266.114621	196.0
[M+Na-2H]-	228.075436	151.4
[M]+	207.10022142	147.7
[M]-	207.10131858	147.7

Literature stripe

literature stripe

Patent stripe

patents stripe