CID 3025961

Mpep

Structural Information

Molecular Formula

C₁₄H₁₁N

SMILES

CC1=NC(=CC=C1)C#CC2=CC=CC=C2

InChI

InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3

InChIKey

NEWKHUASLBMWRE-UHFFFAOYSA-N

Compound name

2-methyl-6-(2-phenylethynyl)pyridine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 730
References: 8226
Patents: 193.08914 Da
Monoisotopic Mass: 3.3
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]+	194.096416	145.1
[M+Na]+	216.078358	155.8
[M-H]-	192.081864	147.9
[M+NH4]+	211.122963	161.0
[M+K]+	232.052298	148.9
[M+H-H2O]+	176.086400	131.4
[M+HCOO]-	238.087341	162.3
[M+CH3COO]-	252.102991	156.3
[M+Na-2H]-	214.063806	151.1
[M]+	193.08859142	138.7
[M]-	193.08968858	138.7

Literature stripe

literature stripe

Patent stripe

patents stripe