CID 3063248

100252-00-4

Structural Information

Molecular Formula

C₁₂H₁₉NO

SMILES

CCC(CCC1=CC=C(C=C1)OC)N

InChI

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

InChIKey

QXTVHZAFLXBZLI-UHFFFAOYSA-N

Compound name

1-(4-methoxyphenyl)pentan-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
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	145.9
[M+Na]+	216.135888	151.8
[M-H]-	192.139394	148.7
[M+NH4]+	211.180493	165.1
[M+K]+	232.109828	149.8
[M+H-H2O]+	176.143930	139.5
[M+HCOO]-	238.144871	169.1
[M+CH3COO]-	252.160521	188.6
[M+Na-2H]-	214.121336	149.7
[M]+	193.14612142	146.3
[M]-	193.14721858	146.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.