CID 12590943

4-(3-methylbutyl)aniline

Structural Information

Molecular Formula

C₁₁H₁₇N

SMILES

CC(C)CCC1=CC=C(C=C1)N

InChI

InChI=1S/C11H17N/c1-9(2)3-4-10-5-7-11(12)8-6-10/h5-9H,3-4,12H2,1-2H3

InChIKey

JUXQDLFYTNOQRC-UHFFFAOYSA-N

Compound name

4-(3-methylbutyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 171
Patents: 163.1361 Da
Monoisotopic Mass: 3.2
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]+	164.14338	137.6
[M+Na]+	186.12532	149.7
[M+NH4]+	181.16992	146.8
[M+K]+	202.09926	142.7
[M-H]-	162.12882	141.0
[M+Na-2H]-	184.11077	144.6
[M]+	163.13555	140.2
[M]-	163.13665	140.2

Literature stripe

literature stripe

Patent stripe

patents stripe