CID 5100981

91340-37-3

Structural Information

Molecular Formula

C₁₁H₁₇NO₂

SMILES

COC1=CC=C(C=C1)CNCCCO

InChI

InChI=1S/C11H17NO2/c1-14-11-5-3-10(4-6-11)9-12-7-2-8-13/h3-6,12-13H,2,7-9H2,1H3

InChIKey

CUWZGYOFFQYIKV-UHFFFAOYSA-N

Compound name

3-[(4-methoxyphenyl)methylamino]propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 195.12593 Da
Monoisotopic Mass: 0.9
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]+	196.13321	143.5
[M+Na]+	218.11515	149.6
[M-H]-	194.11865	145.5
[M+NH4]+	213.15975	162.1
[M+K]+	234.08909	147.3
[M+H-H2O]+	178.12319	137.2
[M+HCOO]-	240.12413	167.4
[M+CH3COO]-	254.13978	184.8
[M+Na-2H]-	216.10060	149.7
[M]+	195.12538	144.7
[M]-	195.12648	144.7

Literature stripe

literature stripe

Patent stripe

patents stripe