CID 23471

Methylbutylnitrosamine

Structural Information

Molecular Formula

C₅H₁₂N₂O

SMILES

CCCCN(C)N=O

InChI

InChI=1S/C5H12N2O/c1-3-4-5-7(2)6-8/h3-5H2,1-2H3

InChIKey

PKTSCJXWLVREKX-UHFFFAOYSA-N

Compound name

N-butyl-N-methylnitrous amide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 16
References: 295
Patents: 116.09496 Da
Monoisotopic Mass: 1.4
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]+	117.10224	123.1
[M+Na]+	139.08418	129.9
[M-H]-	115.08768	126.4
[M+NH4]+	134.12878	146.6
[M+K]+	155.05812	132.1
[M+H-H2O]+	99.092220	117.6
[M+HCOO]-	161.09316	151.7
[M+CH3COO]-	175.10881	181.1
[M+Na-2H]-	137.06963	131.0
[M]+	116.09441	126.4
[M]-	116.09551	126.4

Literature stripe

literature stripe

Patent stripe

patents stripe