CID 7237

O-xylene

Structural Information

Molecular Formula

C₈H₁₀

SMILES

CC1=CC=CC=C1C

InChI

InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3

InChIKey

CTQNGGLPUBDAKN-UHFFFAOYSA-N

Compound name

1,2-xylene

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 5705
References: 336634
Patents: 106.07825 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]+	107.085526	117.7
[M+Na]+	129.067468	126.6
[M-H]-	105.070974	122.0
[M+NH4]+	124.112073	141.3
[M+K]+	145.041408	125.2
[M+H-H2O]+	89.075510	113.0
[M+HCOO]-	151.076451	142.8
[M+CH3COO]-	165.092101	169.6
[M+Na-2H]-	127.052916	126.2
[M]+	106.07770142	117.7
[M]-	106.07879858	117.7

Literature stripe

literature stripe

Patent stripe

patents stripe