CID 162597

Einecs 256-673-8

Structural Information

Molecular Formula

C₁₃H₁₈O

SMILES

CC(=CCOCCC1=CC=CC=C1)C

InChI

InChI=1S/C13H18O/c1-12(2)8-10-14-11-9-13-6-4-3-5-7-13/h3-8H,9-11H2,1-2H3

InChIKey

WNXBRCWBIGPREJ-UHFFFAOYSA-N

Compound name

2-(3-methylbut-2-enoxy)ethylbenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 61
Patents: 190.13577 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]+	191.14305	145.0
[M+Na]+	213.12499	150.8
[M-H]-	189.12849	148.0
[M+NH4]+	208.16959	164.6
[M+K]+	229.09893	148.3
[M+H-H2O]+	173.13303	138.8
[M+HCOO]-	235.13397	167.7
[M+CH3COO]-	249.14962	184.8
[M+Na-2H]-	211.11044	149.8
[M]+	190.13522	146.4
[M]-	190.13632	146.4

Literature stripe

literature stripe

Patent stripe

patents stripe