CID 128280

4-(carboethoxynitrosamino)butanal

Structural Information

Molecular Formula

C₇H₁₂N₂O₄

SMILES

CCOC(=O)N(CCCC=O)N=O

InChI

InChI=1S/C7H12N2O4/c1-2-13-7(11)9(8-12)5-3-4-6-10/h6H,2-5H2,1H3

InChIKey

QEYYJZFZVMEDRQ-UHFFFAOYSA-N

Compound name

ethyl N-nitroso-N-(4-oxobutyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 188.07971 Da
Monoisotopic Mass: 0.0
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]+	189.08699	138.1
[M+Na]+	211.06893	144.4
[M-H]-	187.07243	141.1
[M+NH4]+	206.11353	158.4
[M+K]+	227.04287	146.7
[M+H-H2O]+	171.07697	131.7
[M+HCOO]-	233.07791	166.2
[M+CH3COO]-	247.09356	190.9
[M+Na-2H]-	209.05438	143.8
[M]+	188.07916	144.2
[M]-	188.08026	144.2

Literature stripe

literature stripe

Patent stripe

patents stripe