CID 12623541

16897-87-3

Structural Information

Molecular Formula

C₁₂H₁₆O

SMILES

C/C=C(\C)/COCC1=CC=CC=C1

InChI

InChI=1S/C12H16O/c1-3-11(2)9-13-10-12-7-5-4-6-8-12/h3-8H,9-10H2,1-2H3/b11-3+

InChIKey

RDKUKGNXGQQZJI-QDEBKDIKSA-N

Compound name

[(E)-2-methylbut-2-enoxy]methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 176.12012 Da
Monoisotopic Mass: 3.1
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]+	177.12740	140.2
[M+Na]+	199.10934	146.5
[M-H]-	175.11284	143.4
[M+NH4]+	194.15394	160.5
[M+K]+	215.08328	144.3
[M+H-H2O]+	159.11738	134.3
[M+HCOO]-	221.11832	163.3
[M+CH3COO]-	235.13397	181.8
[M+Na-2H]-	197.09479	145.7
[M]+	176.11957	141.3
[M]-	176.12067	141.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe