CID 60178

P-(heptyloxy)-alpha-methylbenzylamine

Structural Information

Molecular Formula

C₁₅H₂₅NO

SMILES

CCCCCCCOC1=CC=C(C=C1)C(C)N

InChI

InChI=1S/C15H25NO/c1-3-4-5-6-7-12-17-15-10-8-14(9-11-15)13(2)16/h8-11,13H,3-7,12,16H2,1-2H3

InChIKey

QVKVIGRBJWHCGH-UHFFFAOYSA-N

Compound name

1-(4-heptoxyphenyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 235.19362 Da
Monoisotopic Mass: 4.0
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]+	236.20090	159.8
[M+Na]+	258.18284	164.4
[M-H]-	234.18634	162.0
[M+NH4]+	253.22744	177.2
[M+K]+	274.15678	161.6
[M+H-H2O]+	218.19088	152.8
[M+HCOO]-	280.19182	181.9
[M+CH3COO]-	294.20747	197.6
[M+Na-2H]-	256.16829	161.9
[M]+	235.19307	161.3
[M]-	235.19417	161.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe