CID 2778461

2-[(propan-2-yl)amino]acetonitrile

Structural Information

Molecular Formula

C₅H₁₀N₂

SMILES

CC(C)NCC#N

InChI

InChI=1S/C5H10N2/c1-5(2)7-4-3-6/h5,7H,4H2,1-2H3

InChIKey

KCMLHEAFFIUPAW-UHFFFAOYSA-N

Compound name

2-(propan-2-ylamino)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 111
Patents: 98.0844 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]+	99.091676	119.7
[M+Na]+	121.07362	128.0
[M-H]-	97.077124	120.7
[M+NH4]+	116.11822	140.6
[M+K]+	137.04756	128.3
[M+H-H2O]+	81.081660	108.7
[M+HCOO]-	143.08260	140.3
[M+CH3COO]-	157.09825	184.4
[M+Na-2H]-	119.05907	126.2
[M]+	98.083851	114.3
[M]-	98.084949	114.3

Literature stripe

literature stripe

Patent stripe

patents stripe