CID 142169

4-heptylaniline

Structural Information

Molecular Formula

C₁₃H₂₁N

SMILES

CCCCCCCC1=CC=C(C=C1)N

InChI

InChI=1S/C13H21N/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11H,2-7,14H2,1H3

InChIKey

BNEWZYZRLNNWNR-UHFFFAOYSA-N

Compound name

4-heptylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 399
Patents: 191.1674 Da
Monoisotopic Mass: 4.5
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]+	192.17468	146.3
[M+Na]+	214.15662	158.3
[M+NH4]+	209.20122	155.2
[M+K]+	230.13056	150.0
[M-H]-	190.16012	149.7
[M+Na-2H]-	212.14207	153.1
[M]+	191.16685	148.9
[M]-	191.16795	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe