CID 155822059

4-[(pent-4-en-1-yloxy)methyl]aniline

Structural Information

Molecular Formula

C₁₂H₁₇NO

SMILES

C=CCCCOCC1=CC=C(C=C1)N

InChI

InChI=1S/C12H17NO/c1-2-3-4-9-14-10-11-5-7-12(13)8-6-11/h2,5-8H,1,3-4,9-10,13H2

InChIKey

SKLHBWCEWQAWOS-UHFFFAOYSA-N

Compound name

4-(pent-4-enoxymethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 191.13101 Da
Monoisotopic Mass: 2.4
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]+	192.13829	143.8
[M+Na]+	214.12023	150.3
[M-H]-	190.12373	146.6
[M+NH4]+	209.16483	163.1
[M+K]+	230.09417	147.2
[M+H-H2O]+	174.12827	137.5
[M+HCOO]-	236.12921	168.2
[M+CH3COO]-	250.14486	186.8
[M+Na-2H]-	212.10568	149.0
[M]+	191.13046	144.2
[M]-	191.13156	144.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe