CID 98533

85502-23-4

Structural Information

Molecular Formula

C₄H₈N₂O₂

SMILES

CN(CCC=O)N=O

InChI

InChI=1S/C4H8N2O2/c1-6(5-8)3-2-4-7/h4H,2-3H2,1H3

InChIKey

CQGSPCLZUXSVHE-UHFFFAOYSA-N

Compound name

N-methyl-N-(3-oxopropyl)nitrous amide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 5
Patents: 116.05858 Da
Monoisotopic Mass: -0.4
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]+	117.06586	119.6
[M+Na]+	139.04780	127.1
[M-H]-	115.05130	123.1
[M+NH4]+	134.09240	142.9
[M+K]+	155.02174	129.3
[M+H-H2O]+	99.055840	114.1
[M+HCOO]-	161.05678	149.0
[M+CH3COO]-	175.07243	179.1
[M+Na-2H]-	137.03325	128.1
[M]+	116.05803	123.2
[M]-	116.05913	123.2

Literature stripe

literature stripe

Patent stripe

patents stripe