CID 248961

21539-47-9

Structural Information

Molecular Formula

C₅H₁₀N₂

SMILES

CCNCCC#N

InChI

InChI=1S/C5H10N2/c1-2-7-5-3-4-6/h7H,2-3,5H2,1H3

InChIKey

RUVUQOOKKGVDNN-UHFFFAOYSA-N

Compound name

3-(ethylamino)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 421
Patents: 98.0844 Da
Monoisotopic Mass: -0.1
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]+	99.091676	118.0
[M+Na]+	121.073618	126.5
[M-H]-	97.077124	118.9
[M+NH4]+	116.118223	138.9
[M+K]+	137.047558	126.4
[M+H-H2O]+	81.081660	106.9
[M+HCOO]-	143.082601	139.5
[M+CH3COO]-	157.098251	183.7
[M+Na-2H]-	119.059066	125.7
[M]+	98.08385142	113.3
[M]-	98.08494858	113.3

Literature stripe

literature stripe

Patent stripe

patents stripe