CID 31227

Benzyl isoamyl ether

Structural Information

Molecular Formula

C₁₂H₁₈O

SMILES

CC(C)CCOCC1=CC=CC=C1

InChI

InChI=1S/C12H18O/c1-11(2)8-9-13-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3

InChIKey

RXXCIBALSKQCAE-UHFFFAOYSA-N

Compound name

3-methylbutoxymethylbenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 6087
Patents: 178.13577 Da
Monoisotopic Mass: 3.3
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]+	179.143046	141.5
[M+Na]+	201.124988	147.4
[M-H]-	177.128494	144.6
[M+NH4]+	196.169593	161.6
[M+K]+	217.098928	145.8
[M+H-H2O]+	161.133030	135.4
[M+HCOO]-	223.133971	164.4
[M+CH3COO]-	237.149621	183.4
[M+Na-2H]-	199.110436	146.9
[M]+	178.13522142	143.3
[M]-	178.13631858	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe