CID 123490

39905-45-8

Structural Information

Molecular Formula

C₁₄H₂₃NO

SMILES

CCCCCCCCOC1=CC=C(C=C1)N

InChI

InChI=1S/C14H23NO/c1-2-3-4-5-6-7-12-16-14-10-8-13(15)9-11-14/h8-11H,2-7,12,15H2,1H3

InChIKey

ACYGZCHBIGKPGR-UHFFFAOYSA-N

Compound name

4-octoxyaniline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 345
Patents: 221.17796 Da
Monoisotopic Mass: 4.8
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]+	222.18524	154.3
[M+Na]+	244.16718	159.7
[M-H]-	220.17068	156.7
[M+NH4]+	239.21178	172.4
[M+K]+	260.14112	156.6
[M+H-H2O]+	204.17522	147.5
[M+HCOO]-	266.17616	177.9
[M+CH3COO]-	280.19181	193.8
[M+Na-2H]-	242.15263	158.4
[M]+	221.17741	156.1
[M]-	221.17851	156.1

Literature stripe

literature stripe

Patent stripe

patents stripe