CID 42154

57181-86-9

Structural Information

Molecular Formula

C₁₅H₁₇NO

SMILES

C1=CC=C(C=C1)CCCOC2=CC=C(C=C2)N

InChI

InChI=1S/C15H17NO/c16-14-8-10-15(11-9-14)17-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12,16H2

InChIKey

TWHJRINTKADTKB-UHFFFAOYSA-N

Compound name

4-(3-phenylpropoxy)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 227.13101 Da
Monoisotopic Mass: 3.5
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]+	228.13829	151.8
[M+Na]+	250.12023	158.1
[M-H]-	226.12373	157.7
[M+NH4]+	245.16483	169.2
[M+K]+	266.09417	154.0
[M+H-H2O]+	210.12827	144.1
[M+HCOO]-	272.12921	176.6
[M+CH3COO]-	286.14486	192.4
[M+Na-2H]-	248.10568	158.0
[M]+	227.13046	151.4
[M]-	227.13156	151.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe