CID 3614339

3-methyl-2-(phenylamino)butanenitrile

Structural Information

Molecular Formula

C₁₁H₁₄N₂

SMILES

CC(C)C(C#N)NC1=CC=CC=C1

InChI

InChI=1S/C11H14N2/c1-9(2)11(8-12)13-10-6-4-3-5-7-10/h3-7,9,11,13H,1-2H3

InChIKey

TWTJGYGSDXJGLB-UHFFFAOYSA-N

Compound name

2-anilino-3-methylbutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 174.11569 Da
Monoisotopic Mass: 3.1
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]+	175.122966	143.2
[M+Na]+	197.104908	150.7
[M-H]-	173.108414	146.0
[M+NH4]+	192.149513	160.9
[M+K]+	213.078848	148.0
[M+H-H2O]+	157.112950	130.5
[M+HCOO]-	219.113891	162.5
[M+CH3COO]-	233.129541	197.0
[M+Na-2H]-	195.090356	147.5
[M]+	174.11514142	136.8
[M]-	174.11623858	136.8

Literature stripe

literature stripe

Patent stripe

patents stripe