CID 3821684

3910-58-5

Structural Information

Molecular Formula

C₁₂H₁₉NO

SMILES

CCCCNCC1=CC=C(C=C1)OC

InChI

InChI=1S/C12H19NO/c1-3-4-9-13-10-11-5-7-12(14-2)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3

InChIKey

IBTNQSONKQDXNY-UHFFFAOYSA-N

Compound name

N-[(4-methoxyphenyl)methyl]butan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 193.14667 Da
Monoisotopic Mass: 2.5
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]+	194.153946	144.6
[M+Na]+	216.135888	150.8
[M-H]-	192.139394	147.9
[M+NH4]+	211.180493	164.2
[M+K]+	232.109828	148.6
[M+H-H2O]+	176.143930	138.2
[M+HCOO]-	238.144871	169.5
[M+CH3COO]-	252.160521	188.4
[M+Na-2H]-	214.121336	150.8
[M]+	193.14612142	146.7
[M]-	193.14721858	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe