CID 122553315

Dtxsid401036024

Structural Information

Molecular Formula

C₁₄H₂₂O

SMILES

CCCOCC1=CC=C(C=C1)CC(C)C

InChI

InChI=1S/C14H22O/c1-4-9-15-11-14-7-5-13(6-8-14)10-12(2)3/h5-8,12H,4,9-11H2,1-3H3

InChIKey

ZRQMLIIDZVDIMX-UHFFFAOYSA-N

Compound name

1-(2-methylpropyl)-4-(propoxymethyl)benzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 9
Patents: 206.16707 Da
Monoisotopic Mass: 4.1
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]+	207.174346	150.1
[M+Na]+	229.156288	156.1
[M-H]-	205.159794	153.2
[M+NH4]+	224.200893	169.4
[M+K]+	245.130228	154.0
[M+H-H2O]+	189.164330	143.9
[M+HCOO]-	251.165271	172.3
[M+CH3COO]-	265.180921	190.5
[M+Na-2H]-	227.141736	153.7
[M]+	206.16652142	153.1
[M]-	206.16761858	153.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe