CID 156652

76014-82-9

Structural Information

Molecular Formula

C₁₀H₁₃N₃O₃

SMILES

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

InChI

InChI=1S/C10H13N3O3/c1-12(11-15)6-3-5-10(14)9-4-2-7-13(16)8-9/h2,4,7-8H,3,5-6H2,1H3

InChIKey

KRRWRVSPMYAJPF-UHFFFAOYSA-N

Compound name

N-methyl-N-[4-(1-oxidopyridin-1-ium-3-yl)-4-oxobutyl]nitrous amide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 223.09569 Da
Monoisotopic Mass: -0.2
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]+	224.10297	146.7
[M+Na]+	246.08491	158.6
[M+NH4]+	241.12951	153.6
[M+K]+	262.05885	155.7
[M-H]-	222.08841	149.5
[M+Na-2H]-	244.07036	152.7
[M]+	223.09514	148.9
[M]-	223.09624	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe