CID 7530

3-methoxytoluene

Structural Information

Molecular Formula

C₈H₁₀O

SMILES

CC1=CC(=CC=C1)OC

InChI

InChI=1S/C8H10O/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3

InChIKey

OSIGJGFTADMDOB-UHFFFAOYSA-N

Compound name

1-methoxy-3-methylbenzene

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 16
References: 20386
Patents: 122.073166 Da
Monoisotopic Mass: 2.7
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]+	123.080442	121.4
[M+Na]+	145.062384	130.2
[M-H]-	121.065890	125.6
[M+NH4]+	140.106989	144.2
[M+K]+	161.036324	129.3
[M+H-H2O]+	105.070426	116.4
[M+HCOO]-	167.071367	146.6
[M+CH3COO]-	181.087017	171.5
[M+Na-2H]-	143.047832	129.7
[M]+	122.07261742	122.8
[M]-	122.07371458	122.8

Literature stripe

literature stripe

Patent stripe

patents stripe