CID 12564

3-methylbiphenyl

Structural Information

Molecular Formula

C₁₃H₁₂

SMILES

CC1=CC(=CC=C1)C2=CC=CC=C2

InChI

InChI=1S/C13H12/c1-11-6-5-9-13(10-11)12-7-3-2-4-8-12/h2-10H,1H3

InChIKey

NPDIDUXTRAITDE-UHFFFAOYSA-N

Compound name

1-methyl-3-phenylbenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 4518
Patents: 168.0939 Da
Monoisotopic Mass: 3.9
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]+	169.10118	135.7
[M+Na]+	191.08312	152.5
[M+NH4]+	186.12772	146.8
[M+K]+	207.05706	143.1
[M-H]-	167.08662	142.1
[M+Na-2H]-	189.06857	147.8
[M]+	168.09335	140.3
[M]-	168.09445	140.3

Literature stripe

literature stripe

Patent stripe

patents stripe