CID 2757246

21539-53-7

Structural Information

Molecular Formula

C₇H₁₄N₂

SMILES

CC(C)(C)NCCC#N

InChI

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

InChIKey

DGXPYBHONIFYLU-UHFFFAOYSA-N

Compound name

3-(tert-butylamino)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 126.1157 Da
Monoisotopic Mass: 0.5
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]+	127.12298	129.9
[M+Na]+	149.10492	138.1
[M-H]-	125.10842	130.9
[M+NH4]+	144.14952	150.0
[M+K]+	165.07886	138.0
[M+H-H2O]+	109.11296	119.1
[M+HCOO]-	171.11390	149.5
[M+CH3COO]-	185.12955	188.8
[M+Na-2H]-	147.09037	136.8
[M]+	126.11515	125.3
[M]-	126.11625	125.3

Literature stripe

literature stripe

Patent stripe

patents stripe