CID 118478

4-pentoxytoluene

Structural Information

Molecular Formula

C₁₂H₁₈O

SMILES

CCCCCOC1=CC=C(C=C1)C

InChI

InChI=1S/C12H18O/c1-3-4-5-10-13-12-8-6-11(2)7-9-12/h6-9H,3-5,10H2,1-2H3

InChIKey

QWSTVRJDZCXFKN-UHFFFAOYSA-N

Compound name

1-methyl-4-pentoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 266
Patents: 178.13577 Da
Monoisotopic Mass: 4.2
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	140.4
[M+Na]+	201.12499	153.9
[M+NH4]+	196.16959	149.7
[M+K]+	217.09893	145.7
[M-H]-	177.12849	143.4
[M+Na-2H]-	199.11044	147.9
[M]+	178.13522	143.3
[M]-	178.13632	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe