CID 4962126

4287-29-0

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

CC1=CC(=C(C=C1)C)OCC2CO2

InChI

InChI=1S/C11H14O2/c1-8-3-4-9(2)11(5-8)13-7-10-6-12-10/h3-5,10H,6-7H2,1-2H3

InChIKey

PGSFTJDYQSZEKZ-UHFFFAOYSA-N

Compound name

2-[(2,5-dimethylphenoxy)methyl]oxirane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 178.09938 Da
Monoisotopic Mass: 2.3
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]+	179.10666	136.4
[M+Na]+	201.08860	146.8
[M-H]-	177.09210	145.3
[M+NH4]+	196.13320	151.1
[M+K]+	217.06254	145.8
[M+H-H2O]+	161.09664	129.8
[M+HCOO]-	223.09758	160.2
[M+CH3COO]-	237.11323	185.4
[M+Na-2H]-	199.07405	143.7
[M]+	178.09883	142.4
[M]-	178.09993	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe