CID 142391

39905-44-7

Structural Information

Molecular Formula

C₁₃H₂₁NO

SMILES

CCCCCCCOC1=CC=C(C=C1)N

InChI

InChI=1S/C13H21NO/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10H,2-6,11,14H2,1H3

InChIKey

LTGYTOOKQWFTQG-UHFFFAOYSA-N

Compound name

4-heptoxyaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 109
Patents: 207.16231 Da
Monoisotopic Mass: 4.2
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]+	208.16959	149.8
[M+Na]+	230.15153	155.5
[M-H]-	206.15503	152.3
[M+NH4]+	225.19613	168.4
[M+K]+	246.12547	152.7
[M+H-H2O]+	190.15957	143.1
[M+HCOO]-	252.16051	173.6
[M+CH3COO]-	266.17616	190.8
[M+Na-2H]-	228.13698	154.3
[M]+	207.16176	151.2
[M]-	207.16286	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe