CID 136495

3-(butylamino)propionitrile

Structural Information

Molecular Formula

C₇H₁₄N₂

SMILES

CCCCNCCC#N

InChI

InChI=1S/C7H14N2/c1-2-3-6-9-7-4-5-8/h9H,2-4,6-7H2,1H3

InChIKey

FPGVMJDQNJEAJM-UHFFFAOYSA-N

Compound name

3-(butylamino)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 82
Patents: 126.1157 Da
Monoisotopic Mass: 0.7
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]+	127.122976	125.9
[M+Na]+	149.104918	133.7
[M-H]-	125.108424	126.5
[M+NH4]+	144.149523	145.8
[M+K]+	165.078858	133.1
[M+H-H2O]+	109.112960	114.4
[M+HCOO]-	171.113901	146.8
[M+CH3COO]-	185.129551	189.1
[M+Na-2H]-	147.090366	132.7
[M]+	126.11515142	121.8
[M]-	126.11624858	121.8

Literature stripe

literature stripe

Patent stripe

patents stripe