CID 11040931

96232-90-5

Structural Information

Molecular Formula

C₇H₁₂N₂O₂

SMILES

COC(=O)NCCCCC#N

InChI

InChI=1S/C7H12N2O2/c1-11-7(10)9-6-4-2-3-5-8/h2-4,6H2,1H3,(H,9,10)

InChIKey

CGWUSLSXMSPPJK-UHFFFAOYSA-N

Compound name

methyl N-(4-cyanobutyl)carbamate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 16
Patents: 156.08987 Da
Monoisotopic Mass: 0.3
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]+	157.097146	132.2
[M+Na]+	179.079088	140.0
[M-H]-	155.082594	132.8
[M+NH4]+	174.123693	150.9
[M+K]+	195.053028	140.2
[M+H-H2O]+	139.087130	120.4
[M+HCOO]-	201.088071	152.9
[M+CH3COO]-	215.103721	191.3
[M+Na-2H]-	177.064536	137.6
[M]+	156.08932142	129.2
[M]-	156.09041858	129.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe