CID 32227

(1-methyl-1-propoxyethyl)benzene

Structural Information

Molecular Formula

C₁₂H₁₈O

SMILES

CCCOC(C)(C)C1=CC=CC=C1

InChI

InChI=1S/C12H18O/c1-4-10-13-12(2,3)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3

InChIKey

PLWOFDYJSDGEAT-UHFFFAOYSA-N

Compound name

2-propoxypropan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 84
Patents: 178.13577 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]+	179.14305	141.0
[M+Na]+	201.12499	147.7
[M-H]-	177.12849	144.4
[M+NH4]+	196.16959	161.4
[M+K]+	217.09893	146.0
[M+H-H2O]+	161.13303	135.5
[M+HCOO]-	223.13397	163.3
[M+CH3COO]-	237.14962	182.9
[M+Na-2H]-	199.11044	148.3
[M]+	178.13522	143.1
[M]-	178.13632	143.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe