CID 557734

14278-96-7

Structural Information

Molecular Formula

C₇H₁₄N₂

SMILES

CC(C)CNCCC#N

InChI

InChI=1S/C7H14N2/c1-7(2)6-9-5-3-4-8/h7,9H,3,5-6H2,1-2H3

InChIKey

BUEAACVLKZAVFX-UHFFFAOYSA-N

Compound name

3-(2-methylpropylamino)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 126.1157 Da
Monoisotopic Mass: 0.8
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	127.7
[M+Na]+	149.104918	135.2
[M-H]-	125.108424	128.4
[M+NH4]+	144.149523	147.5
[M+K]+	165.078858	135.0
[M+H-H2O]+	109.112960	116.3
[M+HCOO]-	171.113901	147.7
[M+CH3COO]-	185.129551	189.8
[M+Na-2H]-	147.090366	133.2
[M]+	126.11515142	123.0
[M]-	126.11624858	123.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe