CID 4163742

3-(dodecyloxy)aniline

Structural Information

Molecular Formula

C₁₈H₃₁NO

SMILES

CCCCCCCCCCCCOC1=CC=CC(=C1)N

InChI

InChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-9-10-11-15-20-18-14-12-13-17(19)16-18/h12-14,16H,2-11,15,19H2,1H3

InChIKey

GMFOWSVAUOVCJP-UHFFFAOYSA-N

Compound name

3-dodecoxyaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 277.24057 Da
Monoisotopic Mass: 7.1
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]+	278.24785	172.5
[M+Na]+	300.22979	176.0
[M-H]-	276.23329	174.0
[M+NH4]+	295.27439	188.3
[M+K]+	316.20373	172.0
[M+H-H2O]+	260.23783	164.7
[M+HCOO]-	322.23877	194.6
[M+CH3COO]-	336.25442	205.8
[M+Na-2H]-	298.21524	174.3
[M]+	277.24002	175.7
[M]-	277.24112	175.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe